N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide

C44H70N4O4 — CID 172934815

About N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide

N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide (PubChem CID 172934815) has the molecular formula C44H70N4O4 and a molecular weight of 719.07 g/mol. Its IUPAC name is N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide
• PubChem CID: 172934815
• Molecular Formula: C44H70N4O4
• Molecular Weight: 719.07 g/mol
• Exact Mass: 718.54
• IUPAC Name: N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide
• SMILES: CC12CCC3C(CCC4C/C(=N/NC(=O)CCCCC(=O)N/N=C5\CCC6(C)C(CCC7C8CCC(O)C8(C)CCC76)C5)CCC43C)C1CCC2O
• InChI: InChI=1S/C44H70N4O4/c1-41-21-17-29(25-27(41)9-11-31-33-13-15-37(49)43(33,3)23-19-35(31)41)45-47-39(51)7-5-6-8-40(52)48-46-30-18-22-42(2)28(26-30)10-12-32-34-14-16-38(50)44(34,4)24-20-36(32)42/h27-28,31-38,49-50H,5-26H2,1-4H3,(H,47,51)(H,48,52)/b45-29+,46-30+
• InChIKey: PYYXHHBYOQWWNZ-PGZMIIDGSA-N
• XLogP: 8.30
• TPSA: 123.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.07
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide?

The IUPAC name of N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide (CID 172934815) is N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide.

What is the SMILES notation for N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide?

The canonical SMILES for N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide is CC12CCC3C(CCC4C/C(=N/NC(=O)CCCCC(=O)N/N=C5\CCC6(C)C(CCC7C8CCC(O)C8(C)CCC76)C5)CCC43C)C1CCC2O.

What is the InChIKey of N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide?

The InChIKey is PYYXHHBYOQWWNZ-PGZMIIDGSA-N. The full InChI is InChI=1S/C44H70N4O4/c1-41-21-17-29(25-27(41)9-11-31-33-13-15-37(49)43(33,3)23-19-35(31)41)45-47-39(51)7-5-6-8-40(52)48-46-30-18-22-42(2)28(26-30)10-12-32-34-14-16-38(50)44(34,4)24-20-36(32)42/h27-28,31-38,49-50H,5-26H2,1-4H3,(H,47,51)(H,48,52)/b45-29+,46-30+.

What are the key properties of N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide?

N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide has a molecular weight of 719.07 g/mol, XLogP of 8.30, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide is sourced from PubChem (CID 172934815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).