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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

C42H66N6O4 — CID 86608461

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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 86608461) has the molecular formula C42H66N6O4 and a molecular weight of 719.03 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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• PubChem CID: 86608461
• Molecular Formula: C42H66N6O4
• Molecular Weight: 719.03 g/mol
• Exact Mass: 718.51
• 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]amino]propyl]-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](NCCCNC(=O)CCCCCNc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C42H66N6O4/c1-28(2)11-9-12-29(3)33-16-17-34-32-15-14-30-27-31(20-22-41(30,4)35(32)21-23-42(33,34)5)43-25-10-26-45-38(49)13-7-6-8-24-44-36-18-19-37(48(50)51)40-39(36)46-52-47-40/h14,18-19,28-29,31-35,43-44H,6-13,15-17,20-27H2,1-5H3,(H,45,49)/t29-,31+,32+,33-,34+,35+,41+,42-/m1/s1
• InChIKey: UBSDCBGSSFENQH-CDYSLGBISA-N
• XLogP: 9.61
• TPSA: 135.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.03
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 86608461) 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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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]amino]propyl]-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](NCCCNC(=O)CCCCCNc5ccc([N+](=O)[O-])c6nonc56)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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The InChIKey is UBSDCBGSSFENQH-CDYSLGBISA-N. The full InChI is InChI=1S/C42H66N6O4/c1-28(2)11-9-12-29(3)33-16-17-34-32-15-14-30-27-31(20-22-41(30,4)35(32)21-23-42(33,34)5)43-25-10-26-45-38(49)13-7-6-8-24-44-36-18-19-37(48(50)51)40-39(36)46-52-47-40/h14,18-19,28-29,31-35,43-44H,6-13,15-17,20-27H2,1-5H3,(H,45,49)/t29-,31+,32+,33-,34+,35+,41+,42-/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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 719.03 g/mol, XLogP of 9.61, 18 rotatable bonds, 3 hydrogen bond donors, and 8 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]amino]propyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 86608461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).