methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-12-methylsulfonyloxy-7-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Systemtic Name: methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-12-methylsulfonyloxy-7-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Openeye Name: methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-7-hydroxy-10,13-dimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate CAS Name: (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-7-hydroxy-10,13-dimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester IUPAC Name: methyl (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-ethoxycarbonyloxy-7-hydroxy-10,13-dimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Traditional Name: (4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-3-carbethoxyoxy-7-hydroxy-10,13-dimethyl-12-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid methyl ester Formula: C29H48O9S MolecularWeight: 572.75102

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)OC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)OC)C)OS(=O)(=O)C)O)C

Isomeric SMILES

CCOC(=O)O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)OC)C)OS(=O)(=O)C)O)C

InChI

InChI=1S/C29H48O9S/c1-7-36-27(32)37-19-12-13-28(3)18(14-19)15-23(30)26-21-10-9-20(17(2)8-11-25(31)35-5)29(21,4)24(16-22(26)28)38-39(6,33)34/h17-24,26,30H,7-16H2,1-6H3/t17-,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1