N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide

C35H61NO6 — CID 67800132

About N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide

N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide (PubChem CID 67800132) has the molecular formula C35H61NO6 and a molecular weight of 591.87 g/mol. Its IUPAC name is N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide.

Molecular Properties

• Compound Name: N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide
• PubChem CID: 67800132
• Molecular Formula: C35H61NO6
• Molecular Weight: 591.87 g/mol
• Exact Mass: 591.45
• IUPAC Name: N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCc1ccccc1)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C35H61NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-31(37)36(27-22-21-25-29-23-18-17-19-24-29)28-30-32(38)33(39)34(40)35(41-2)42-30/h17-19,23-24,30,32-35,38-40H,3-16,20-22,25-28H2,1-2H3/t30-,32+,33+,34-,35+/m1/s1
• InChIKey: KISQCWARYDVDPJ-DNNCLPCDSA-N
• XLogP: 6.55
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide?

The IUPAC name of N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide (CID 67800132) is N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide.

What is the SMILES notation for N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide?

The canonical SMILES for N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(CCCCc1ccccc1)C[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide?

The InChIKey is KISQCWARYDVDPJ-DNNCLPCDSA-N. The full InChI is InChI=1S/C35H61NO6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-31(37)36(27-22-21-25-29-23-18-17-19-24-29)28-30-32(38)33(39)34(40)35(41-2)42-30/h17-19,23-24,30,32-35,38-40H,3-16,20-22,25-28H2,1-2H3/t30-,32+,33+,34-,35+/m1/s1.

What are the key properties of N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide?

N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide has a molecular weight of 591.87 g/mol, XLogP of 6.55, 24 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-phenylbutyl)-N-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]octadecanamide is sourced from PubChem (CID 67800132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).