(2S)-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]-4-methyl-2-(2-phenylethanoylamino)pentanamide

Systemtic Name: (2S)-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]-4-methyl-2-(2-phenylethanoylamino)pentanamide Openeye Name: (2S)-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]-4-methyl-2-[(2-phenylacetyl)amino]pentanamide CAS Name: (2S)-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]-4-methyl-2-[(1-oxo-2-phenylethyl)amino]pentanamide IUPAC Name: (2S)-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]-4-methyl-2-[(2-phenylacetyl)amino]pentanamide Traditional Name: (2S)-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]-4-methyl-2-[(2-phenylacetyl)amino]valeramide Formula: C39H60N4O5 MolecularWeight: 664.9175

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NCC(=O)N1CCN(CC1)C2CC3(C(CCC4C3CCC5(C4CCC5O)C)CC2O)C)NC(=O)CC6=CC=CC=C6

Isomeric SMILES

CC(C)C[C@@H](C(=O)NCC(=O)N1CCN(CC1)[C@H]2C[C@]3([C@@H](CC[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5O)C)C[C@@H]2O)C)NC(=O)CC6=CC=CC=C6

InChI

InChI=1S/C39H60N4O5/c1-25(2)20-31(41-35(46)21-26-8-6-5-7-9-26)37(48)40-24-36(47)43-18-16-42(17-19-43)32-23-39(4)27(22-33(32)44)10-11-28-29-12-13-34(45)38(29,3)15-14-30(28)39/h5-9,25,27-34,44-45H,10-24H2,1-4H3,(H,40,48)(H,41,46)/t27-,28-,29-,30-,31-,32-,33-,34-,38-,39-/m0/s1