[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-17-[(2R)-5-methoxy-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate

Systemtic Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[[(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-17-[(2R)-5-methoxy-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate Openeye Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-methoxy-1-methyl-4-oxo-butyl]-10,13-dimethyl-7,12-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate CAS Name: 4-methoxybenzoic acid [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-7,12-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methoxybenzoate Traditional Name: 4-methoxybenzoic acid [(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(1R)-4-keto-4-methoxy-1-methyl-butyl]-10,13-dimethyl-7,12-bis[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C45H68O17 MolecularWeight: 881.01122

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)OC)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C5=CC=C(C=C5)OC)C)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C

Isomeric SMILES

C[C@H](CCC(=O)OC)[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=C(C=C5)OC)C)OC6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C

InChI

InChI=1S/C45H68O17/c1-21(6-13-33(48)57-5)26-11-12-27-34-28(18-32(45(26,27)3)62-43-40(54)38(52)36(50)31(20-47)61-43)44(2)15-14-25(58-41(55)22-7-9-24(56-4)10-8-22)16-23(44)17-29(34)59-42-39(53)37(51)35(49)30(19-46)60-42/h7-10,21,23,25-32,34-40,42-43,46-47,49-54H,6,11-20H2,1-5H3/t21-,23+,25-,26-,27+,28+,29-,30-,31-,32+,34+,35-,36-,37+,38+,39-,40-,42?,43?,44+,45-/m1/s1