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

Systemtic Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-piperazin-1-ylethanoate chloride Openeye Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-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] 2-piperazin-1-ylacetate chloride CAS Name: 2-(1-piperazinyl)acetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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 chloride IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-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] 2-piperazin-1-ylacetate chloride Traditional Name: 2-piperazinoacetic acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-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 chloride Formula: C35H60ClN2O2- MolecularWeight: 576.3161

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CN5CCNCC5)C)C)C(C)C.[Cl-]

Isomeric SMILES

CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)CN5CCNCC5)C)C)C(C)C.[Cl-]

InChI

InChI=1S/C35H60N2O2.ClH/c1-7-26(24(2)3)9-8-25(4)30-12-13-31-29-11-10-27-22-28(39-33(38)23-37-20-18-36-19-21-37)14-16-34(27,5)32(29)15-17-35(30,31)6;/h10,24-26,28-32,36H,7-9,11-23H2,1-6H3;1H/p-1/t25-,26-,28+,29+,30-,31+,32+,34+,35-;/m1./s1