N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide

C32H55NO — CID 130461632

About N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide

N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide (PubChem CID 130461632) has the molecular formula C32H55NO and a molecular weight of 469.80 g/mol. Its IUPAC name is N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide.

Molecular Properties

• Compound Name: N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
• PubChem CID: 130461632
• Molecular Formula: C32H55NO
• Molecular Weight: 469.80 g/mol
• Exact Mass: 469.43
• IUPAC Name: N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide
• SMILES: CCCCNC(=O)C1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
• InChI: InChI=1S/C32H55NO/c1-7-8-20-33-30(34)24-16-18-31(5)25(21-24)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h12,22-24,26-29H,7-11,13-21H2,1-6H3,(H,33,34)
• InChIKey: BCEUYIYKPNMZSQ-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 29.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.80
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The IUPAC name of N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide (CID 130461632) is N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide.

What is the SMILES notation for N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The canonical SMILES for N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide is CCCCNC(=O)C1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.

What is the InChIKey of N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

The InChIKey is BCEUYIYKPNMZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO/c1-7-8-20-33-30(34)24-16-18-31(5)25(21-24)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h12,22-24,26-29H,7-11,13-21H2,1-6H3,(H,33,34).

What are the key properties of N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide?

N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide has a molecular weight of 469.80 g/mol, XLogP of 8.56, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxamide is sourced from PubChem (CID 130461632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).