bis[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7,12-bis(oxidanyl)-17-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,2-dicarboxylate

Systemtic Name: bis[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-7,12-bis(oxidanyl)-17-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,2-dicarboxylate Openeye Name: bis[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-allyloxy-1-methyl-butyl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,2-dicarboxylate CAS Name: benzene-1,2-dicarboxylic acid bis[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: bis[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-5-prop-2-enoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,2-dicarboxylate Traditional Name: benzene-1,2-dicarboxylic acid bis[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-allyloxy-1-methyl-butyl]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C62H94O10 MolecularWeight: 999.40376

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCOCC=C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C5=CC=CC=C5C(=O)OC6CCC7(C(C6)CC(C8C7CC(C9(C8CCC9C(C)CCCOCC=C)C)O)O)C)C)O)O)C

Isomeric SMILES

C[C@H](CCCOCC=C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5C(=O)O[C@@H]6CC[C@]7([C@@H](C6)C[C@H]([C@@H]8[C@@H]7C[C@@H]([C@]9([C@H]8CC[C@@H]9[C@H](C)CCCOCC=C)C)O)O)C)C)O)O)C

InChI

InChI=1S/C62H94O10/c1-9-27-69-29-13-15-37(3)45-19-21-47-55-49(35-53(65)61(45,47)7)59(5)25-23-41(31-39(59)33-51(55)63)71-57(67)43-17-11-12-18-44(43)58(68)72-42-24-26-60(6)40(32-42)34-52(64)56-48-22-20-46(38(4)16-14-30-70-28-10-2)62(48,8)54(66)36-50(56)60/h9-12,17-18,37-42,45-56,63-66H,1-2,13-16,19-36H2,3-8H3/t37-,38-,39+,40+,41-,42-,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+,55+,56+,59+,60+,61-,62-/m1/s1