[(7R,8S,9S,10S,13S,14S,17R)-10-(dioxidanyl)-17-ethynyl-7,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate

Systemtic Name: [(7R,8S,9S,10S,13S,14S,17R)-10-(dioxidanyl)-17-ethynyl-7,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate Openeye Name: [(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-7,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate CAS Name: heptanoic acid [(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-7,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-7,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] heptanoate Traditional Name: enanthic acid [(7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-10-hydroperoxy-3-keto-7,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester Formula: C28H40O5 MolecularWeight: 456.6142

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(=O)OC1(CCC2C1(CCC3C2C(CC4=CC(=O)CCC34OO)C)C)C#C

Isomeric SMILES

CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34OO)C)C)C#C

InChI

InChI=1S/C28H40O5/c1-5-7-8-9-10-24(30)32-27(6-2)15-13-22-25-19(3)17-20-18-21(29)11-16-28(20,33-31)23(25)12-14-26(22,27)4/h2,18-19,22-23,25,31H,5,7-17H2,1,3-4H3/t19-,22+,23+,25+,26+,27+,28-/m1/s1