N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

C51H74N8O9S — CID 87305927

About N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 87305927) has the molecular formula C51H74N8O9S and a molecular weight of 975.27 g/mol. Its IUPAC name is N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

Molecular Properties

• Compound Name: N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• PubChem CID: 87305927
• Molecular Formula: C51H74N8O9S
• Molecular Weight: 975.27 g/mol
• Exact Mass: 974.53
• IUPAC Name: N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(CCCNC(=O)CCNC(=O)CCCCCNc5ccc([N+](=O)[O-])c6nonc56)S(=O)(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C51H74N8O9S/c1-34(2)13-11-14-35(3)39-20-21-40-38-19-18-36-33-37(24-27-50(36,4)41(38)25-28-51(39,40)5)57(69(66,67)45-16-9-8-15-43(45)58(62)63)32-12-30-53-47(61)26-31-54-46(60)17-7-6-10-29-52-42-22-23-44(59(64)65)49-48(42)55-68-56-49/h8-9,15-16,18,22-23,34-35,37-41,52H,6-7,10-14,17,19-21,24-33H2,1-5H3,(H,53,61)(H,54,60)/t35-,37+,38+,39-,40+,41+,50+,51-/m1/s1
• InChIKey: GFXZTZQVVLGIEF-IAQLTNBESA-N
• XLogP: 10.12
• TPSA: 232.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.27
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The IUPAC name of N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 87305927) is N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

What is the SMILES notation for N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The canonical SMILES for N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(CCCNC(=O)CCNC(=O)CCCCCNc5ccc([N+](=O)[O-])c6nonc56)S(=O)(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The InChIKey is GFXZTZQVVLGIEF-IAQLTNBESA-N. The full InChI is InChI=1S/C51H74N8O9S/c1-34(2)13-11-14-35(3)39-20-21-40-38-19-18-36-33-37(24-27-50(36,4)41(38)25-28-51(39,40)5)57(69(66,67)45-16-9-8-15-43(45)58(62)63)32-12-30-53-47(61)26-31-54-46(60)17-7-6-10-29-52-42-22-23-44(59(64)65)49-48(42)55-68-56-49/h8-9,15-16,18,22-23,34-35,37-41,52H,6-7,10-14,17,19-21,24-33H2,1-5H3,(H,53,61)(H,54,60)/t35-,37+,38+,39-,40+,41+,50+,51-/m1/s1.

What are the key properties of N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 975.27 g/mol, XLogP of 10.12, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2-nitrophenyl)sulfonylamino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 87305927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).