N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide

C51H75N7O10S — CID 87307077

About N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide

N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide (PubChem CID 87307077) has the molecular formula C51H75N7O10S and a molecular weight of 978.27 g/mol. Its IUPAC name is N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide.

Molecular Properties

• Compound Name: N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide
• PubChem CID: 87307077
• Molecular Formula: C51H75N7O10S
• Molecular Weight: 978.27 g/mol
• Exact Mass: 977.53
• IUPAC Name: N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](N(CCCNC(=O)CCNC(=O)CCCCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])S(=O)(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C51H75N7O10S/c1-35(2)13-11-14-36(3)41-21-22-42-40-20-18-37-33-38(24-27-50(37,4)43(40)25-28-51(41,42)5)55(69(67,68)47-16-9-8-15-45(47)57(63)64)32-12-30-53-49(60)26-31-54-48(59)17-7-6-10-29-52-44-23-19-39(56(61)62)34-46(44)58(65)66/h8-9,15-16,18-19,23,34-36,38,40-43,52H,6-7,10-14,17,20-22,24-33H2,1-5H3,(H,53,60)(H,54,59)/t36-,38+,40?,41-,42?,43?,50+,51-/m1/s1
• InChIKey: CXIQWTBSCVZWQH-QTXBQDPFSA-N
• XLogP: 10.50
• TPSA: 237.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.27
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,10R,13R,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-(2,4-dinitroanilino)hexanamide?

The IUPAC name of N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide (CID 87307077) is N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide.

What is the SMILES notation for N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide?

The canonical SMILES for N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](N(CCCNC(=O)CCNC(=O)CCCCCNc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])S(=O)(=O)c5ccccc5[N+](=O)[O-])CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide?

The InChIKey is CXIQWTBSCVZWQH-QTXBQDPFSA-N. The full InChI is InChI=1S/C51H75N7O10S/c1-35(2)13-11-14-36(3)41-21-22-42-40-20-18-37-33-38(24-27-50(37,4)43(40)25-28-51(41,42)5)55(69(67,68)47-16-9-8-15-45(47)57(63)64)32-12-30-53-49(60)26-31-54-48(59)17-7-6-10-29-52-44-23-19-39(56(61)62)34-46(44)58(65)66/h8-9,15-16,18-19,23,34-36,38,40-43,52H,6-7,10-14,17,20-22,24-33H2,1-5H3,(H,53,60)(H,54,59)/t36-,38+,40?,41-,42?,43?,50+,51-/m1/s1.

What are the key properties of N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide?

N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide has a molecular weight of 978.27 g/mol, XLogP of 10.50, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[(3S,10R,13R,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-(2,4-dinitroanilino)hexanamide is sourced from PubChem (CID 87307077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).