4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide

C25H41NO2 — CID 143163370

About 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide

4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide (PubChem CID 143163370) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide.

Molecular Properties

• Compound Name: 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide
• PubChem CID: 143163370
• Molecular Formula: C25H41NO2
• Molecular Weight: 387.61 g/mol
• Exact Mass: 387.31
• IUPAC Name: 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide
• SMILES: CN(C)C(=O)CCC[C@H]1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C25H41NO2/c1-24-15-13-22-20(10-8-18-16-19(27)12-14-25(18,22)2)21(24)11-9-17(24)6-5-7-23(28)26(3)4/h8,17,19-22,27H,5-7,9-16H2,1-4H3/t17-,19?,20?,21?,22?,24+,25-/m0/s1
• InChIKey: DGPYYVCRHLDWDC-NXWRUEJBSA-N
• XLogP: 5.18
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.61
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide?

The IUPAC name of 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide (CID 143163370) is 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide.

What is the SMILES notation for 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide?

The canonical SMILES for 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide is CN(C)C(=O)CCC[C@H]1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide?

The InChIKey is DGPYYVCRHLDWDC-NXWRUEJBSA-N. The full InChI is InChI=1S/C25H41NO2/c1-24-15-13-22-20(10-8-18-16-19(27)12-14-25(18,22)2)21(24)11-9-17(24)6-5-7-23(28)26(3)4/h8,17,19-22,27H,5-7,9-16H2,1-4H3/t17-,19?,20?,21?,22?,24+,25-/m0/s1.

What are the key properties of 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide?

4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide has a molecular weight of 387.61 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10R,13R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylbutanamide is sourced from PubChem (CID 143163370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).