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

Systemtic Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(1H-imidazol-5-yl)ethyl]pentanamide Openeye Name: (4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide CAS Name: (4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide IUPAC Name: (4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanamide Traditional Name: (4R)-N-[2-(1H-imidazol-5-yl)ethyl]-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeramide Formula: C29H47N3O4 MolecularWeight: 501.70118

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCCC1=CN=CN1)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C

Isomeric SMILES

C[C@H](CCC(=O)NCCC1=CN=CN1)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C

InChI

InChI=1S/C29H47N3O4/c1-17(4-7-26(36)31-11-9-19-15-30-16-32-19)21-5-6-22-27-23(14-25(35)29(21,22)3)28(2)10-8-20(33)12-18(28)13-24(27)34/h15-18,20-25,27,33-35H,4-14H2,1-3H3,(H,30,32)(H,31,36)/t17-,18+,20-,21-,22+,23+,24-,25+,27+,28+,29-/m1/s1