Mrv1572001261617022D 85 92 0 0 1 0 999 V2000 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 4.3513 -6.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -5.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -7.3578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7372 -2.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4467 -0.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5599 0.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6824 -0.8681 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 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 5.3695 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 7.5492 0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 -5.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -2.8465 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 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 3.7001 -6.4259 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6907 -4.4809 0.0000 C 0 0 1 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 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 2.2847 -6.2300 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1527 -3.1571 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1621 -5.1021 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5681 -3.3531 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 2.9358 -6.7366 0.0000 C 0 0 1 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 10.4933 0.9623 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0395 -3.9743 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 2.8227 -7.5538 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 1.5204 -6.5406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5015 -2.6505 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 3.8132 -5.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4550 -4.1703 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 3.2752 -4.2849 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 3.5870 -7.2431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 -4.7915 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 2.1715 -7.0472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -3.4677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -4.5956 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2193 -3.8597 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 3.0490 -5.9193 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 10.3801 0.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -3.6637 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 10 9 1 0 0 0 0 11 9 1 0 0 0 0 13 12 2 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 16 12 1 0 0 0 0 18 17 1 0 0 0 0 20 19 2 0 0 0 0 27 1 1 1 0 0 0 27 13 1 0 0 0 0 28 2 1 0 0 0 0 28 17 2 0 0 0 0 29 3 1 6 0 0 0 29 19 1 0 0 0 0 30 4 1 0 0 0 0 30 21 2 0 0 0 0 31 5 1 1 0 0 0 32 6 1 1 0 0 0 33 14 1 0 0 0 0 33 15 1 0 0 0 0 34 16 2 0 0 0 0 34 26 1 0 0 0 0 35 18 1 0 0 0 0 35 22 1 0 0 0 0 36 22 1 0 0 0 0 36 25 1 0 0 0 0 37 21 1 0 0 0 0 38 23 1 0 0 0 0 39 24 1 0 0 0 0 40 23 1 0 0 0 0 41 24 1 0 0 0 0 42 30 1 0 0 0 0 43 31 1 0 0 0 0 43 38 1 0 0 0 0 44 27 1 0 0 0 0 44 28 1 0 0 0 0 45 29 1 0 0 0 0 45 33 1 1 0 0 0 46 32 1 0 0 0 0 46 39 1 0 0 0 0 47 42 1 0 0 0 0 48 37 1 0 0 0 0 49 20 1 0 0 0 0 49 25 1 0 0 0 0 50 34 1 0 0 0 0 50 37 1 0 0 0 0 50 47 1 0 0 0 0 42 51 1 6 0 0 0 43 52 1 1 0 0 0 53 48 2 0 0 0 0 50 54 1 1 0 0 0 55 7 1 0 0 0 0 38 55 1 1 0 0 0 56 8 1 0 0 0 0 39 56 1 1 0 0 0 57 26 1 0 0 0 0 57 47 1 0 0 0 0 58 31 1 0 0 0 0 58 40 1 0 0 0 0 59 32 1 0 0 0 0 59 41 1 0 0 0 0 60 36 1 0 0 0 0 60 48 1 0 0 0 0 41 61 1 6 0 0 0 44 61 1 1 0 0 0 40 62 1 6 0 0 0 46 62 1 1 0 0 0 63 35 1 0 0 0 0 49 63 1 6 0 0 0 64 45 1 0 0 0 0 64 49 1 0 0 0 0 65 12 1 0 0 0 0 66 13 1 0 0 0 0 67 16 1 0 0 0 0 68 17 1 0 0 0 0 27 69 1 6 0 0 0 29 70 1 1 0 0 0 31 71 1 6 0 0 0 32 72 1 6 0 0 0 35 73 1 1 0 0 0 36 74 1 1 0 0 0 37 75 1 6 0 0 0 38 76 1 6 0 0 0 39 77 1 6 0 0 0 40 78 1 1 0 0 0 41 79 1 1 0 0 0 42 80 1 1 0 0 0 43 81 1 1 0 0 0 44 82 1 6 0 0 0 45 83 1 6 0 0 0 46 84 1 1 0 0 0 47 85 1 1 0 0 0 M END > CHEM020198 > chemdb > [H]\C1=C(C)/[C@@]([H])(O[C@@]2([H])C[C@]([H])(OC)[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])(C4CCCCC4)[C@@]([H])(C)C=C1)[C@]23O > InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+/t27-,29-,31-,32-,35+,36-,37-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1 > QLFZZSKTJWDQOS-YDBLARSUSA-N > C50H74O14 > 899.128 > 898.507857063 > 13 > 138 > 99.09339866214931 > 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)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one > 4.31 > 6.273844352333334 > -5.18 > 1 > 8 > 0 > 13.169097735979488 > 12.467904935832085 > -3.449075134180017 > 170.05999999999997 > 238.57960000000006 > 7 > 0 > 5.99e-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)-6-cyclohexyl-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one > 0 > Doramectin > 117704-25-3 $$$$