Mrv1572004221603302D 120130 0 0 1 0 999 V2000 4.3030 -3.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2076 -4.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4351 -3.9046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9810 -3.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2682 -1.6397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 -1.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6399 -3.7902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1573 -3.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3337 -3.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5451 -2.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8046 -3.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2655 5.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4315 3.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8570 -1.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6560 -0.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4082 -2.3802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7085 2.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 -3.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3319 -3.4645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7215 -2.3290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0743 -2.4249 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.5276 -3.1142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6282 -3.7076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.1618 1.7407 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9984 -2.9704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4419 5.8765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6079 3.0234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4037 -0.5669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.1093 -0.7587 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0648 -3.0857 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2507 -2.4728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7915 1.0035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.9885 6.5657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1546 3.7127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.7740 0.1703 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6640 -1.8929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1649 6.5178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3862 -1.4000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9679 0.9555 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7946 5.7806 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0159 -2.1372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9607 2.9275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9329 -0.7107 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9311 -2.2716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3310 3.6648 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.3207 0.8596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4971 0.8117 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5146 1.6448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.1923 -2.1852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2480 5.0913 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4140 2.2382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.1268 0.0745 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8804 -3.2101 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3512 -3.0662 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7452 -2.8845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7188 5.2351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8018 3.8086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6807 -1.2082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8324 -0.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0815 -4.3969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9854 1.7886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2448 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3588 7.3030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5249 4.4499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5976 0.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7883 -1.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7116 7.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2098 -1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1017 0.1414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9710 5.7326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4693 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1371 2.8796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8849 2.3820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2223 -2.2464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8221 -2.9224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0716 5.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2377 2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5801 -0.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7390 -1.4959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3032 0.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8777 4.3540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6910 1.5969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0438 1.5010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -2.1473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5942 -2.5139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0022 -3.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1748 -3.0183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6210 -1.7356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7040 -3.1621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2579 -4.4448 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6151 1.0514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4518 -3.6596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8121 6.6137 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9782 3.7606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2273 -0.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4796 -0.0214 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6448 -2.4990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1169 -1.6587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3382 1.6928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5352 7.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7013 4.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1443 0.9076 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9937 -1.4118 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3413 6.4699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7565 -0.6628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6120 0.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6183 5.8285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8396 -2.0893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5074 3.6168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5626 -1.4479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 -2.8584 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7843 2.9755 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9504 0.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8674 1.5489 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0613 2.3341 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6457 -2.8745 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4244 5.0433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5904 2.1903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6735 0.7638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6 5 1 0 0 0 0 9 8 1 0 0 0 0 10 7 1 0 0 0 0 19 1 1 1 0 0 0 19 7 1 0 0 0 0 19 17 1 0 0 0 0 20 2 1 6 0 0 0 21 5 1 0 0 0 0 21 11 1 0 0 0 0 22 6 1 0 0 0 0 23 8 1 0 0 0 0 23 22 1 0 0 0 0 24 12 1 0 0 0 0 25 18 1 0 0 0 0 26 11 1 0 0 0 0 26 24 1 0 0 0 0 27 13 1 1 0 0 0 28 14 1 1 0 0 0 29 15 1 1 0 0 0 30 16 1 6 0 0 0 31 20 1 0 0 0 0 32 22 1 0 0 0 0 33 25 1 0 0 0 0 34 27 1 0 0 0 0 35 28 1 0 0 0 0 36 29 1 0 0 0 0 37 32 1 0 0 0 0 38 34 1 0 0 0 0 40 33 1 0 0 0 0 41 38 1 0 0 0 0 42 39 1 0 0 0 0 44 30 1 0 0 0 0 44 39 1 0 0 0 0 45 31 1 0 0 0 0 45 37 1 0 0 0 0 46 35 1 0 0 0 0 46 43 1 0 0 0 0 47 36 1 0 0 0 0 48 47 1 0 0 0 0 49 40 1 0 0 0 0 50 42 1 0 0 0 0 51 41 1 0 0 0 0 52 43 1 0 0 0 0 53 48 1 0 0 0 0 54 3 1 1 0 0 0 54 9 1 0 0 0 0 54 31 1 0 0 0 0 54 32 1 0 0 0 0 55 4 1 1 0 0 0 55 12 1 0 0 0 0 55 21 1 0 0 0 0 55 23 1 0 0 0 0 56 10 1 0 0 0 0 56 20 1 0 0 0 0 57 13 1 0 0 0 0 58 14 1 0 0 0 0 59 15 1 0 0 0 0 60 16 1 0 0 0 0 24 61 1 6 0 0 0 25 62 1 1 0 0 0 33 63 1 1 0 0 0 34 64 1 6 0 0 0 35 65 1 6 0 0 0 36 66 1 6 0 0 0 37 67 1 1 0 0 0 38 68 1 1 0 0 0 39 69 1 6 0 0 0 40 70 1 1 0 0 0 41 71 1 1 0 0 0 42 72 1 1 0 0 0 43 73 1 6 0 0 0 74 18 1 0 0 0 0 74 49 1 0 0 0 0 75 17 1 0 0 0 0 75 56 1 0 0 0 0 26 76 1 1 0 0 0 50 76 1 6 0 0 0 77 27 1 0 0 0 0 77 51 1 0 0 0 0 78 28 1 0 0 0 0 78 52 1 0 0 0 0 79 29 1 0 0 0 0 79 53 1 0 0 0 0 80 30 1 0 0 0 0 80 50 1 0 0 0 0 44 81 1 1 0 0 0 53 81 1 1 0 0 0 46 82 1 6 0 0 0 51 82 1 1 0 0 0 47 83 1 6 0 0 0 49 83 1 6 0 0 0 48 84 1 6 0 0 0 52 84 1 1 0 0 0 85 45 1 0 0 0 0 56 85 1 1 0 0 0 19 86 1 6 0 0 0 20 87 1 1 0 0 0 21 88 1 6 0 0 0 22 89 1 1 0 0 0 23 90 1 6 0 0 0 24 91 1 1 0 0 0 25 92 1 6 0 0 0 26 93 1 6 0 0 0 27 94 1 6 0 0 0 28 95 1 6 0 0 0 29 96 1 6 0 0 0 30 97 1 1 0 0 0 31 98 1 6 0 0 0 32 99 1 6 0 0 0 33100 1 1 0 0 0 34101 1 1 0 0 0 35102 1 1 0 0 0 36103 1 1 0 0 0 37104 1 6 0 0 0 38105 1 6 0 0 0 39106 1 1 0 0 0 40107 1 6 0 0 0 41108 1 1 0 0 0 42109 1 6 0 0 0 43110 1 1 0 0 0 44111 1 1 0 0 0 45112 1 6 0 0 0 46113 1 6 0 0 0 47114 1 6 0 0 0 48115 1 1 0 0 0 49116 1 1 0 0 0 50117 1 1 0 0 0 51118 1 6 0 0 0 52119 1 6 0 0 0 53120 1 6 0 0 0 M END > CHEM017055 > chemdb > [H][C@@]1(O)[C@]2([H])O[C@]3(CC[C@@]([H])(C)CO3)[C@@]([H])(C)[C@]2([H])[C@@]2(C)CC[C@@]3([H])[C@@]([H])(CC[C@@]4([H])C[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@]([H])(O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]7([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O[C@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O[C@]7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)C[C@]34C)[C@]12[H] > InChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,24-,25-,26-,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-,37+,38+,39-,40-,41-,42-,43-,44+,45-,46+,47+,48-,49+,50-,51+,52+,53+,54-,55+,56-/m1/s1 > UVYVLBIGDKGWPX-XJVHMSFUSA-N > C56H92O29 > 1229.323 > 1228.572426942 > 29 > 177 > 126.99118958622071 > 0 > 17 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,3'S,4'R,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-3',15'-dioloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -1.28 > -4.962811834999998 > -1.87 > 1 > 11 > 0 > 12.086974981736478 > 11.676212668312186 > -3.655542356905616 > 454.67000000000024 > 278.1659000000001 > 14 > 0 > 1.67e+01 g/l > digitonin > 0 > Digitonin > 11024-24-1 $$$$