N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide

C31H53NO3 — CID 101165256

About N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide

N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide (PubChem CID 101165256) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide.

Molecular Properties

• Compound Name: N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide
• PubChem CID: 101165256
• Molecular Formula: C31H53NO3
• Molecular Weight: 487.77 g/mol
• Exact Mass: 487.40
• IUPAC Name: N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide
• SMILES: CCCCCCN(C[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)CCCC
• InChI: InChI=1S/C31H53NO3/c1-5-7-9-10-20-32(28(34)11-8-6-2)22-31(35)19-18-29(3)23(21-31)12-13-24-25-14-15-27(33)30(25,4)17-16-26(24)29/h23-26,35H,5-22H2,1-4H3/t23?,24-,25-,26-,29-,30-,31+/m0/s1
• InChIKey: DPBYTCDNAPDXSO-VFFNVIJRSA-N
• XLogP: 6.93
• 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	6.93
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-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide?

The IUPAC name of N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide (CID 101165256) is N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide.

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

The canonical SMILES for N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide is CCCCCCN(C[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1)C(=O)CCCC.

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

The InChIKey is DPBYTCDNAPDXSO-VFFNVIJRSA-N. The full InChI is InChI=1S/C31H53NO3/c1-5-7-9-10-20-32(28(34)11-8-6-2)22-31(35)19-18-29(3)23(21-31)12-13-24-25-14-15-27(33)30(25,4)17-16-26(24)29/h23-26,35H,5-22H2,1-4H3/t23?,24-,25-,26-,29-,30-,31+/m0/s1.

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

N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide has a molecular weight of 487.77 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-hexyl-N-[[(3R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]pentanamide is sourced from PubChem (CID 101165256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).