N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide

C48H70N6O9S — CID 86608460

About N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide

N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide (PubChem CID 86608460) has the molecular formula C48H70N6O9S and a molecular weight of 907.19 g/mol. Its IUPAC name is N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide.

Molecular Properties

• Compound Name: N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide
• PubChem CID: 86608460
• Molecular Formula: C48H70N6O9S
• Molecular Weight: 907.19 g/mol
• Exact Mass: 906.49
• IUPAC Name: N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(CCCNC(=O)CCCCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])S(=O)(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C48H70N6O9S/c1-33(2)13-11-14-34(3)39-21-22-40-38-20-18-35-31-36(24-26-47(35,4)41(38)25-27-48(39,40)5)51(64(62,63)45-16-9-8-15-43(45)53(58)59)30-12-29-50-46(55)17-7-6-10-28-49-42-23-19-37(52(56)57)32-44(42)54(60)61/h8-9,15-16,18-19,23,32-34,36,38-41,49H,6-7,10-14,17,20-22,24-31H2,1-5H3,(H,50,55)/t34-,36+,38+,39-,40+,41+,47+,48-/m1/s1
• InChIKey: PTMFBXXOXZVBSY-AZORGDFISA-N
• XLogP: 10.99
• TPSA: 207.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.19
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[(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]propyl]-6-(2,4-dinitroanilino)hexanamide?

The IUPAC name of N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide (CID 86608460) is N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide.

What is the SMILES notation for N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide?

The canonical SMILES for N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(CCCNC(=O)CCCCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])S(=O)(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide?

The InChIKey is PTMFBXXOXZVBSY-AZORGDFISA-N. The full InChI is InChI=1S/C48H70N6O9S/c1-33(2)13-11-14-34(3)39-21-22-40-38-20-18-35-31-36(24-26-47(35,4)41(38)25-27-48(39,40)5)51(64(62,63)45-16-9-8-15-43(45)53(58)59)30-12-29-50-46(55)17-7-6-10-28-49-42-23-19-37(52(56)57)32-44(42)54(60)61/h8-9,15-16,18-19,23,32-34,36,38-41,49H,6-7,10-14,17,20-22,24-31H2,1-5H3,(H,50,55)/t34-,36+,38+,39-,40+,41+,47+,48-/m1/s1.

What are the key properties of N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide?

N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide has a molecular weight of 907.19 g/mol, XLogP of 10.99, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]propyl]-6-(2,4-dinitroanilino)hexanamide is sourced from PubChem (CID 86608460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).