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

Systemtic Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-oxidanyl-heptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate Openeye Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate CAS Name: acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate Traditional Name: acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-hydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C29H48O3 MolecularWeight: 444.68962

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)O

Isomeric SMILES

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

InChI

InChI=1S/C29H48O3/c1-18(2)27(31)12-7-19(3)24-10-11-25-23-9-8-21-17-22(32-20(4)30)13-15-28(21,5)26(23)14-16-29(24,25)6/h8,18-19,22-27,31H,7,9-17H2,1-6H3/t19-,22+,23+,24-,25+,26+,27-,28+,29-/m1/s1