2-[(2R,3S,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxidanyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]ethanoic acid

Systemtic Name: 2-[(2R,3S,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-5-oxidanyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]ethanoic acid Openeye Name: 2-[(2R,3S,5R,8S,9S,10R,13R,14S,17R)-3-acetoxy-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetic acid CAS Name: 2-[(2R,3S,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetic acid IUPAC Name: 2-[(2R,3S,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetic acid Traditional Name: 2-[(2R,3S,5R,8S,9S,10R,13R,14S,17R)-3-acetoxy-17-[(1R)-1,5-dimethylhexyl]-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetic acid Formula: C31H52O5 MolecularWeight: 504.74158

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4(C3(CC(C(C4)OC(=O)C)CC(=O)O)C)O)C

Isomeric SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@]4([C@@]3(C[C@@H]([C@H](C4)OC(=O)C)CC(=O)O)C)O)C

InChI

InChI=1S/C31H52O5/c1-19(2)8-7-9-20(3)24-10-11-25-23-12-15-31(35)18-27(36-21(4)32)22(16-28(33)34)17-30(31,6)26(23)13-14-29(24,25)5/h19-20,22-27,35H,7-18H2,1-6H3,(H,33,34)/t20-,22+,23+,24-,25+,26+,27+,29-,30-,31-/m1/s1