(2S)-2-(2-cyclohexylethanoylamino)-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxidanylidene-ethyl]-3-phenyl-propanamide

Systemtic Name: (2S)-2-(2-cyclohexylethanoylamino)-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxidanylidene-ethyl]-3-phenyl-propanamide Openeye Name: (2S)-2-[(2-cyclohexylacetyl)amino]-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxo-ethyl]-3-phenyl-propanamide CAS Name: (2S)-2-[(2-cyclohexyl-1-oxoethyl)amino]-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-piperazinyl]-2-oxoethyl]-3-phenylpropanamide IUPAC Name: (2S)-2-[(2-cyclohexylacetyl)amino]-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazin-1-yl]-2-oxoethyl]-3-phenylpropanamide Traditional Name: (2S)-2-[(2-cyclohexylacetyl)amino]-N-[2-[4-[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperazino]-2-keto-ethyl]-3-phenyl-propionamide Formula: C42H64N4O5 MolecularWeight: 704.98136

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2O)CCC4C3(CC(C(C4)O)N5CCN(CC5)C(=O)CNC(=O)C(CC6=CC=CC=C6)NC(=O)CC7CCCCC7)C

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCN(CC5)C(=O)CNC(=O)[C@H](CC6=CC=CC=C6)NC(=O)CC7CCCCC7)C

InChI

InChI=1S/C42H64N4O5/c1-41-18-17-33-31(32(41)15-16-37(41)48)14-13-30-25-36(47)35(26-42(30,33)2)45-19-21-46(22-20-45)39(50)27-43-40(51)34(23-28-9-5-3-6-10-28)44-38(49)24-29-11-7-4-8-12-29/h3,5-6,9-10,29-37,47-48H,4,7-8,11-27H2,1-2H3,(H,43,51)(H,44,49)/t30-,31-,32-,33-,34-,35-,36-,37-,41-,42-/m0/s1