(4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-[3-[4-[[(8S,10R,13S,14S,17S)-13-methyl-17-oxidanyl-3-oxidanylidene-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]phenyl]propoxy]-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Systemtic Name: (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-[3-[4-[[(8S,10R,13S,14S,17S)-13-methyl-17-oxidanyl-3-oxidanylidene-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]phenyl]propoxy]-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Openeye Name: (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[3-[4-[[(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]phenyl]propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CAS Name: (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[3-[4-[[(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]phenyl]propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name: (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[3-[4-[[(8S,10R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]phenyl]propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Traditional Name: (4R)-4-[(3S,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-[3-[4-[[(8S,10R,13S,14S,17S)-17-hydroxy-3-keto-13-methyl-17-prop-1-ynyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl]phenyl]propoxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid Formula: C55H76O7 MolecularWeight: 849.18774

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CC1(CCC2C1(CC=C3C2CCC4=CC(=O)CCC43CC5=CC=C(C=C5)CCCOC6CCC7(C(C6)CC(C8C7CC(C9(C8CCC9C(C)CCC(=O)O)C)O)O)C)C)O

Isomeric SMILES

CC#C[C@@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43CC5=CC=C(C=C5)CCCO[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)CCC(=O)O)C)O)O)C)C)O

InChI

InChI=1S/C55H76O7/c1-6-23-55(61)27-22-43-41-15-14-37-29-39(56)19-26-54(37,44(41)21-25-52(43,55)4)33-36-12-10-35(11-13-36)8-7-28-62-40-20-24-51(3)38(30-40)31-47(57)50-45-17-16-42(34(2)9-18-49(59)60)53(45,5)48(58)32-46(50)51/h10-13,21,29,34,38,40-43,45-48,50,57-58,61H,7-9,14-20,22,24-28,30-33H2,1-5H3,(H,59,60)/t34-,38+,40+,41+,42-,43+,45+,46+,47-,48+,50+,51+,52+,53-,54-,55+/m1/s1