10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide

C31H53NO3 — CID 70128998

About 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide

10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide (PubChem CID 70128998) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide.

Molecular Properties

• Compound Name: 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide
• PubChem CID: 70128998
• Molecular Formula: C31H53NO3
• Molecular Weight: 487.77 g/mol
• Exact Mass: 487.40
• IUPAC Name: 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide
• SMILES: CN(C)C(=O)CCCCCCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C31H53NO3/c1-30-19-18-24(33)20-23(30)14-15-25-26-16-17-27(34)31(26,2)21-22(29(25)30)12-10-8-6-5-7-9-11-13-28(35)32(3)4/h22-23,25-27,29,34H,5-21H2,1-4H3/t22-,23-,25-,26-,27-,29-,30-,31-/m0/s1
• InChIKey: CZGVLHYCDHGGPD-JHIDGQKESA-N
• XLogP: 6.78
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide?

The IUPAC name of 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide (CID 70128998) is 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide.

What is the SMILES notation for 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide?

The canonical SMILES for 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide is CN(C)C(=O)CCCCCCCCC[C@H]1C[C@]2(C)[C@@H](O)CC[C@H]2[C@@H]2CC[C@H]3CC(=O)CC[C@]3(C)[C@@H]12.

What is the InChIKey of 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide?

The InChIKey is CZGVLHYCDHGGPD-JHIDGQKESA-N. The full InChI is InChI=1S/C31H53NO3/c1-30-19-18-24(33)20-23(30)14-15-25-26-16-17-27(34)31(26,2)21-22(29(25)30)12-10-8-6-5-7-9-11-13-28(35)32(3)4/h22-23,25-27,29,34H,5-21H2,1-4H3/t22-,23-,25-,26-,27-,29-,30-,31-/m0/s1.

What are the key properties of 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide?

10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide has a molecular weight of 487.77 g/mol, XLogP of 6.78, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]-N,N-dimethyldecanamide is sourced from PubChem (CID 70128998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).