[2-[(9R,11S,14S,16R,17S)-16-acetyloxy-9-chloranyl-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate

Systemtic Name: [2-[(9R,11S,14S,16R,17S)-16-acetyloxy-9-chloranyl-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate Openeye Name: [2-[(9R,11S,14S,16R,17S)-16-acetoxy-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate CAS Name: acetic acid [2-[(9R,11S,14S,16R,17S)-16-acetyloxy-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name: [2-[(9R,11S,14S,16R,17S)-16-acetyloxy-9-chloro-11,17-dihydroxy-10,13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate Traditional Name: acetic acid [2-[(9R,11S,14S,16R,17S)-16-acetoxy-9-chloro-11,17-dihydroxy-3-keto-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester Formula: C25H31ClO8 MolecularWeight: 494.96184

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)OC(=O)C)O

Isomeric SMILES

CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2C1(C[C@@H]([C@]3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)OC(=O)C)O

InChI

InChI=1S/C25H31ClO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17?,18-,19-,21+,22?,23?,24-,25+/m0/s1