N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide

C31H53NO3 — CID 70128820

About N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide

N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide (PubChem CID 70128820) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide.

Molecular Properties

• Compound Name: N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide
• PubChem CID: 70128820
• Molecular Formula: C31H53NO3
• Molecular Weight: 487.77 g/mol
• Exact Mass: 487.40
• IUPAC Name: N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide
• SMILES: CCN(C)C(=O)CCCCCCCCC1C[C@]2(C)C(O)CC[C@H]2[C@@H]2CCC3CC(=O)CC[C@]3(C)[C@H]12
• InChI: InChI=1S/C31H53NO3/c1-5-32(4)28(35)13-11-9-7-6-8-10-12-22-21-31(3)26(16-17-27(31)34)25-15-14-23-20-24(33)18-19-30(23,2)29(22)25/h22-23,25-27,29,34H,5-21H2,1-4H3/t22?,23?,25-,26-,27?,29+,30-,31-/m0/s1
• InChIKey: FGILRVURLBYASN-XQCCTHAJSA-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 N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide?

The IUPAC name of N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide (CID 70128820) is N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide.

What is the SMILES notation for N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide?

The canonical SMILES for N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide is CCN(C)C(=O)CCCCCCCCC1C[C@]2(C)C(O)CC[C@H]2[C@@H]2CCC3CC(=O)CC[C@]3(C)[C@H]12.

What is the InChIKey of N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide?

The InChIKey is FGILRVURLBYASN-XQCCTHAJSA-N. The full InChI is InChI=1S/C31H53NO3/c1-5-32(4)28(35)13-11-9-7-6-8-10-12-22-21-31(3)26(16-17-27(31)34)25-15-14-23-20-24(33)18-19-30(23,2)29(22)25/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 N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide?

N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide 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 N-ethyl-9-[(8S,9R,10S,13S,14S)-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-methylnonanamide is sourced from PubChem (CID 70128820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).