[(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S,3R)-6-methyl-3-oxidanyl-heptan-2-yl]-11-oxidanyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate

Systemtic Name: [(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S,3R)-6-methyl-3-oxidanyl-heptan-2-yl]-11-oxidanyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate Openeye Name: [(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetoxy-11-hydroxy-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate CAS Name: acetic acid [(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetyloxy-11-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate Traditional Name: acetic acid [(3S,5S,6S,9R,10S,11R,13R,14R,17R)-6-acetoxy-11-hydroxy-17-[(1S,2R)-2-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C31H50O6 MolecularWeight: 518.7251

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(C(C)C1CCC2C1(CC(C3C2=CC(C4C3(CCC(C4)OC(=O)C)C)OC(=O)C)O)C)O

Isomeric SMILES

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)OC(=O)C)O)C)[C@@H](CCC(C)C)O

InChI

InChI=1S/C31H50O6/c1-17(2)8-11-26(34)18(3)23-9-10-24-22-15-28(37-20(5)33)25-14-21(36-19(4)32)12-13-30(25,6)29(22)27(35)16-31(23,24)7/h15,17-18,21,23-29,34-35H,8-14,16H2,1-7H3/t18-,21-,23+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1