[(3S,8S,9R,10R,12R,13S,14S,17S)-17-ethanoyl-3-[(1R,3S,4R,5S)-3-methoxy-4-[(1R,3S,4R,5S)-3-methoxy-4-[(1R,2S,3S,4R,5S)-3-methoxy-5-methyl-2,4-bis(oxidanyl)cyclohexyl]oxy-5-methyl-cyclohexyl]oxy-5-methyl-cyclohexyl]oxy-10,13-dimethyl-8,14,17-tris(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate

Systemtic Name: [(3S,8S,9R,10R,12R,13S,14S,17S)-17-ethanoyl-3-[(1R,3S,4R,5S)-3-methoxy-4-[(1R,3S,4R,5S)-3-methoxy-4-[(1R,2S,3S,4R,5S)-3-methoxy-5-methyl-2,4-bis(oxidanyl)cyclohexyl]oxy-5-methyl-cyclohexyl]oxy-5-methyl-cyclohexyl]oxy-10,13-dimethyl-8,14,17-tris(oxidanyl)-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate Openeye Name: [(3S,8S,9R,10R,12R,13S,14S,17S)-17-acetyl-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methyl-cyclohexoxy]-3-methoxy-5-methyl-cyclohexoxy]-3-methoxy-5-methyl-cyclohexoxy]-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate CAS Name: (E)-2-methyl-2-butenoic acid [(3S,8S,9R,10R,12R,13S,14S,17S)-17-acetyl-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] ester IUPAC Name: [(3S,8S,9R,10R,12R,13S,14S,17S)-17-acetyl-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-3-methoxy-5-methylcyclohexyl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate Traditional Name: (E)-2-methylbut-2-enoic acid [(3S,8S,9R,10R,12R,13S,14S,17S)-17-acetyl-3-[(1R,3S,4R,5S)-4-[(1R,3S,4R,5S)-4-[(1R,2S,3S,4R,5S)-2,4-dihydroxy-3-methoxy-5-methyl-cyclohexoxy]-3-methoxy-5-methyl-cyclohexoxy]-3-methoxy-5-methyl-cyclohexoxy]-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] ester Formula: C50H80O14 MolecularWeight: 905.1618

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C)C(=O)OC1CC2C3(CCC(CC3=CCC2(C4(C1(C(CC4)(C(=O)C)O)C)O)O)OC5CC(C(C(C5)OC)OC6CC(C(C(C6)OC)OC7CC(C(C(C7O)OC)O)C)C)C)C

Isomeric SMILES

C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@]4([C@]1([C@@](CC4)(C(=O)C)O)C)O)O)O[C@@H]5C[C@@H]([C@H]([C@H](C5)OC)O[C@@H]6C[C@@H]([C@H]([C@H](C6)OC)O[C@@H]7C[C@@H]([C@H]([C@@H]([C@H]7O)OC)O)C)C)C)C

InChI

InChI=1S/C50H80O14/c1-12-26(2)45(54)64-39-25-38-46(7)15-14-32(22-31(46)13-16-49(38,56)50(57)18-17-48(55,30(6)51)47(39,50)8)61-33-19-28(4)42(36(23-33)58-9)62-34-20-29(5)43(37(24-34)59-10)63-35-21-27(3)40(52)44(60-11)41(35)53/h12-13,27-29,32-44,52-53,55-57H,14-25H2,1-11H3/b26-12+/t27-,28-,29-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41-,42+,43+,44-,46-,47+,48+,49-,50-/m0/s1