2-[[2-[[2-[[2-[(2-azanyl-2-methyl-propanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-yl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-[4-[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]pentanoylamino]hexanoic acid

Systemtic Name: 2-[[2-[[2-[[2-[(2-azanyl-2-methyl-propanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-yl-propanoyl]amino]-3-phenyl-propanoyl]amino]-6-[4-[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]pentanoylamino]hexanoic acid Openeye Name: 2-[[2-[[2-[[2-[(2-amino-2-methyl-propanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-[4-(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)pentanoylamino]hexanoic acid CAS Name: 2-[[2-[[2-[[2-[(2-amino-2-methyl-1-oxopropyl)amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-(2-naphthalenyl)-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-6-[[1-oxo-4-(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)pentyl]amino]hexanoic acid IUPAC Name: 2-[[2-[[2-[[2-[(2-amino-2-methylpropanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-[4-(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)pentanoylamino]hexanoic acid Traditional Name: 2-[[2-[[2-[[2-[(2-amino-2-methyl-propanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(2-naphthyl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-[4-(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)pentanoylamino]hexanoic acid Formula: C62H86N8O10 MolecularWeight: 1103.39384

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCCCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CN=CN4)NC(=O)C(C)(C)N)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C

Isomeric SMILES

CC(CCC(=O)NCCCCC(C(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC2=CC3=CC=CC=C3C=C2)NC(=O)C(CC4=CN=CN4)NC(=O)C(C)(C)N)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C

InChI

InChI=1S/C62H86N8O10/c1-36(44-21-22-45-54-46(33-52(73)62(44,45)5)61(4)25-24-43(71)30-41(61)31-51(54)72)18-23-53(74)65-26-12-11-17-47(58(78)79)67-55(75)48(28-37-13-7-6-8-14-37)68-56(76)49(29-38-19-20-39-15-9-10-16-40(39)27-38)69-57(77)50(32-42-34-64-35-66-42)70-59(80)60(2,3)63/h6-10,13-16,19-20,27,34-36,41,43-52,54,71-73H,11-12,17-18,21-26,28-33,63H2,1-5H3,(H,64,66)(H,65,74)(H,67,75)(H,68,76)(H,69,77)(H,70,80)(H,78,79)