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

C45H71N7O5 — CID 11960186

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

N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 11960186) has the molecular formula C45H71N7O5 and a molecular weight of 790.11 g/mol. Its IUPAC name is N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

Molecular Properties

• Compound Name: N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• PubChem CID: 11960186
• Molecular Formula: C45H71N7O5
• Molecular Weight: 790.11 g/mol
• Exact Mass: 789.55
• IUPAC Name: N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
• SMILES: CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](NCCCNC(=O)CCNC(=O)CCCCCNc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C45H71N7O5/c1-30(2)11-9-12-31(3)35-16-17-36-34-15-14-32-29-33(20-23-44(32,4)37(34)21-24-45(35,36)5)46-26-10-27-48-41(54)22-28-49-40(53)13-7-6-8-25-47-38-18-19-39(52(55)56)43-42(38)50-57-51-43/h14,18-19,30-31,33-37,46-47H,6-13,15-17,20-29H2,1-5H3,(H,48,54)(H,49,53)/t31?,33-,34?,35+,36?,37?,44-,45+/m0/s1
• InChIKey: JRPRTADDYZAEGD-JORUWCFQSA-N
• XLogP: 9.12
• TPSA: 164.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.11
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?

The IUPAC name of N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 11960186) is N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

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

The canonical SMILES for N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is CC(C)CCCC(C)[C@H]1CCC2C3CC=C4C[C@@H](NCCCNC(=O)CCNC(=O)CCCCCNc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is JRPRTADDYZAEGD-JORUWCFQSA-N. The full InChI is InChI=1S/C45H71N7O5/c1-30(2)11-9-12-31(3)35-16-17-36-34-15-14-32-29-33(20-23-44(32,4)37(34)21-24-45(35,36)5)46-26-10-27-48-41(54)22-28-49-40(53)13-7-6-8-25-47-38-18-19-39(52(55)56)43-42(38)50-57-51-43/h14,18-19,30-31,33-37,46-47H,6-13,15-17,20-29H2,1-5H3,(H,48,54)(H,49,53)/t31?,33-,34?,35+,36?,37?,44-,45+/m0/s1.

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

N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 790.11 g/mol, XLogP of 9.12, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]propylamino]-3-oxopropyl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 11960186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).