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

Systemtic Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,17R)-3-azido-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(2-iodanyl-1H-imidazol-5-yl)ethyl]pentanamide Openeye Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,17R)-3-azido-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(2-iodo-1H-imidazol-5-yl)ethyl]pentanamide CAS Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,17R)-3-azido-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(2-iodo-1H-imidazol-5-yl)ethyl]pentanamide IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,17R)-3-azido-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(2-iodo-1H-imidazol-5-yl)ethyl]pentanamide Traditional Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,17R)-3-azido-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-(2-iodo-1H-imidazol-5-yl)ethyl]valeramide Formula: C29H45IN6O3 MolecularWeight: 652.61047

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCCC1=CN=C(N1)I)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)N=[N+]=[N-])C)O)O)C

Isomeric SMILES

C[C@H](CCC(=O)NCCC1=CN=C(N1)I)[C@H]2CCC3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@@H](C5)N=[N+]=[N-])C)O)O)C

InChI

InChI=1S/C29H45IN6O3/c1-16(4-7-25(39)32-11-9-19-15-33-27(30)34-19)20-5-6-21-26-22(14-24(38)29(20,21)3)28(2)10-8-18(35-36-31)12-17(28)13-23(26)37/h15-18,20-24,26,37-38H,4-14H2,1-3H3,(H,32,39)(H,33,34)/t16-,17+,18+,20-,21?,22+,23-,24+,26+,28+,29-/m1/s1