Mrv1652306031606012D 82 88 0 0 1 0 999 V2000 8.0596 -6.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9087 0.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0313 -0.3615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0301 -2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8610 -2.4212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3707 2.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 4.2035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6919 -2.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1633 -3.4344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5322 -5.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4084 -5.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -0.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 0.4223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3230 -1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0873 -0.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1910 1.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 2.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -4.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5492 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3524 -5.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4267 1.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 0.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1444 0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -1.7187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2098 -1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6064 1.7795 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9705 3.3789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5787 -3.6303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3990 -3.7450 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5216 -4.8728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7184 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2004 0.0304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6624 1.3542 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5958 2.0567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1167 -4.9541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9835 -3.5490 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7013 -4.7582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2429 2.9901 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2299 -4.1369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4933 0.9623 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4455 -2.2252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2858 -4.5622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2158 2.1656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2469 1.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 1.1582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8315 1.7461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5423 3.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9942 -3.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 0.7330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 2.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7679 -5.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8144 -3.9410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7478 -3.2384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 1.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -3.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9370 -5.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9647 0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7290 0.6516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 -0.7055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 -0.5908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 1.2395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 -1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1432 -1.2121 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2576 1.2729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3430 -3.3197 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0501 -4.2516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1727 -5.3794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8515 -0.4762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 2.1714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3516 2.3875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8810 -4.6435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0967 -2.7318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4656 -4.4476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 3.8147 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -4.2501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3801 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -2.5359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6347 -4.0556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 2.5257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 16 15 1 0 0 0 0 18 17 2 0 0 0 0 25 2 1 0 0 0 0 25 3 1 0 0 0 0 26 4 1 1 0 0 0 26 13 1 0 0 0 0 27 5 1 0 0 0 0 27 15 2 0 0 0 0 28 6 1 6 0 0 0 28 17 1 0 0 0 0 29 7 1 0 0 0 0 29 19 2 0 0 0 0 30 8 1 1 0 0 0 31 9 1 1 0 0 0 32 11 1 1 0 0 0 32 20 1 0 0 0 0 33 14 2 0 0 0 0 33 24 1 0 0 0 0 34 16 1 0 0 0 0 34 21 1 0 0 0 0 35 21 1 0 0 0 0 35 23 1 0 0 0 0 36 19 1 0 0 0 0 37 22 1 0 0 0 0 38 20 1 0 0 0 0 39 22 1 0 0 0 0 40 29 1 0 0 0 0 41 30 1 0 0 0 0 41 37 1 0 0 0 0 42 25 1 1 0 0 0 42 28 1 0 0 0 0 43 26 1 0 0 0 0 43 27 1 0 0 0 0 44 31 1 0 0 0 0 44 32 1 0 0 0 0 45 40 1 0 0 0 0 46 36 1 0 0 0 0 47 18 1 0 0 0 0 47 23 1 0 0 0 0 48 33 1 0 0 0 0 48 36 1 0 0 0 0 48 45 1 0 0 0 0 40 49 1 6 0 0 0 41 50 1 6 0 0 0 51 46 2 0 0 0 0 48 52 1 1 0 0 0 53 10 1 0 0 0 0 37 53 1 1 0 0 0 54 24 1 0 0 0 0 54 45 1 0 0 0 0 55 30 1 0 0 0 0 55 39 1 0 0 0 0 56 31 1 0 0 0 0 56 38 1 0 0 0 0 57 35 1 0 0 0 0 57 46 1 0 0 0 0 38 58 1 6 0 0 0 43 58 1 1 0 0 0 39 59 1 1 0 0 0 44 59 1 1 0 0 0 60 34 1 0 0 0 0 47 60 1 6 0 0 0 61 42 1 0 0 0 0 61 47 1 0 0 0 0 62 12 1 0 0 0 0 63 13 1 0 0 0 0 64 14 1 0 0 0 0 65 15 1 0 0 0 0 26 66 1 6 0 0 0 28 67 1 1 0 0 0 30 68 1 6 0 0 0 31 69 1 6 0 0 0 32 70 1 6 0 0 0 34 71 1 1 0 0 0 35 72 1 1 0 0 0 36 73 1 6 0 0 0 37 74 1 6 0 0 0 38 75 1 1 0 0 0 39 76 1 1 0 0 0 40 77 1 1 0 0 0 41 78 1 1 0 0 0 42 79 1 6 0 0 0 43 80 1 6 0 0 0 44 81 1 1 0 0 0 45 82 1 1 0 0 0 M END > CHEM042614 > chemdb > [H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(CC)[C@@]([H])(O[C@@]3([H])C[C@]([H])(OC)[C@@]([H])(O)[C@]([H])(C)O3)[C@]([H])(C)O2)[C@@]([H])(C)\C([H])=C(/[H])\C(\[H])=C2/CO[C@]3([H])[C@]([H])(O)C(C)=C[C@@]([H])(C(=O)O[C@@]4([H])C[C@@]([H])(C1)O[C@@]1(C4)O[C@]([H])(C(C)C)[C@@]([H])(C)C=C1)[C@]23O > InChI=1S/C48H72O13/c1-11-32-20-38(56-31(9)44(32)59-39-22-37(53-10)41(50)30(8)55-39)58-43-26(4)13-12-14-33-24-54-45-40(49)29(7)19-36(48(33,45)52)46(51)57-35-21-34(16-15-27(43)5)60-47(23-35)18-17-28(6)42(61-47)25(2)3/h12-15,17-19,25-26,28,30-32,34-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,33-14+/t26-,28-,30-,31-,32-,34+,35-,36-,37-,38-,39-,40+,41-,42+,43-,44-,45+,47+,48+/m0/s1 > PFGFMXLDAZEZMF-DMOUVERBSA-N > C48H72O13 > 857.091 > 856.497292378 > 12 > 133 > 94.89946171697983 > 0 > 3 > 0 > 0 > (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-4-ethyl-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 4.83 > 6.278932012666664 > -5.21 > 1 > 7 > 0 > 13.169097759818783 > 12.467904943457775 > -3.449075134180017 > 160.82999999999998 > 230.10630000000003 > 7 > 0 > 5.27e-03 g/l > (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-4-ethyl-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-6-isopropyl-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one > 0 > (1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12'-{[(2R,4S,5R,6S)-4-ethyl-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(propan-2-yl)-5,6-dihydro-3',7',19 $$$$