[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-bromanylbenzoate

Systemtic Name: [(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-bromanylbenzoate Openeye Name: [(3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-4-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4-ethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [(3S,4S,5S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-4-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C36H55BrO2 MolecularWeight: 599.7247

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2CCC3C4CCC(C4(CCC3C2(CCC1OC(=O)C5=CC=C(C=C5)Br)C)C)C(C)CCCC(C)C

Isomeric SMILES

CC[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1OC(=O)C5=CC=C(C=C5)Br)C)C)[C@H](C)CCCC(C)C

InChI

InChI=1S/C36H55BrO2/c1-7-27-30-16-15-28-31-18-17-29(24(4)10-8-9-23(2)3)35(31,5)21-19-32(28)36(30,6)22-20-33(27)39-34(38)25-11-13-26(37)14-12-25/h11-14,23-24,27-33H,7-10,15-22H2,1-6H3/t24-,27+,28+,29-,30+,31+,32+,33+,35-,36+/m1/s1