(3S,5R,10S,13R,14S,17R)-17-(5,6-dimethylhept-6-en-2-yl)-4,4,10,13-tetramethyl-3-oxidanyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid

Systemtic Name: (3S,5R,10S,13R,14S,17R)-17-(5,6-dimethylhept-6-en-2-yl)-4,4,10,13-tetramethyl-3-oxidanyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid Openeye Name: (3S,5R,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(1,4,5-trimethylhex-5-enyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid CAS Name: (3S,5R,10S,13R,14S,17R)-17-(5,6-dimethylhept-6-en-2-yl)-3-hydroxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid IUPAC Name: (3S,5R,10S,13R,14S,17R)-17-(5,6-dimethylhept-6-en-2-yl)-3-hydroxy-4,4,10,13-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid Traditional Name: (3S,5R,10S,13R,14S,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-(1,4,5-trimethylhex-5-enyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-14-carboxylic acid Formula: C31H50O3 MolecularWeight: 470.7269

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(C)C(=C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C(=O)O

Isomeric SMILES

CC(CCC(C)C(=C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C(=O)O

InChI

InChI=1S/C31H50O3/c1-19(2)20(3)9-10-21(4)22-14-18-31(27(33)34)24-11-12-25-28(5,6)26(32)15-16-29(25,7)23(24)13-17-30(22,31)8/h20-22,25-26,32H,1,9-18H2,2-8H3,(H,33,34)/t20?,21?,22-,25+,26+,29-,30-,31+/m1/s1