N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide

C36H57NO8 — CID 122483739

About N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide

N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide (PubChem CID 122483739) has the molecular formula C36H57NO8 and a molecular weight of 631.85 g/mol. Its IUPAC name is N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide
• PubChem CID: 122483739
• Molecular Formula: C36H57NO8
• Molecular Weight: 631.85 g/mol
• Exact Mass: 631.41
• IUPAC Name: N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)CCO[C@H]1OC(CNC(=O)Cc2ccc3ccccc3c2)[C@H](O)[C@H](O)C1O
• InChI: InChI=1S/C36H57NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-29(38)30(39)21-22-44-36-35(43)34(42)33(41)31(45-36)25-37-32(40)24-26-19-20-27-16-14-15-17-28(27)23-26/h14-17,19-20,23,29-31,33-36,38-39,41-43H,2-13,18,21-22,24-25H2,1H3,(H,37,40)/t29-,30+,31?,33+,34+,35?,36+/m1/s1
• InChIKey: QACHPQCVDQZKDU-WVLZSFOMSA-N
• XLogP: 4.53
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.85
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide?

The IUPAC name of N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide (CID 122483739) is N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide.

What is the SMILES notation for N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide?

The canonical SMILES for N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)CCO[C@H]1OC(CNC(=O)Cc2ccc3ccccc3c2)[C@H](O)[C@H](O)C1O.

What is the InChIKey of N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide?

The InChIKey is QACHPQCVDQZKDU-WVLZSFOMSA-N. The full InChI is InChI=1S/C36H57NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-29(38)30(39)21-22-44-36-35(43)34(42)33(41)31(45-36)25-37-32(40)24-26-19-20-27-16-14-15-17-28(27)23-26/h14-17,19-20,23,29-31,33-36,38-39,41-43H,2-13,18,21-22,24-25H2,1H3,(H,37,40)/t29-,30+,31?,33+,34+,35?,36+/m1/s1.

What are the key properties of N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide?

N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide has a molecular weight of 631.85 g/mol, XLogP of 4.53, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,4S,6S)-6-[(3S,4R)-3,4-dihydroxyoctadecoxy]-3,4,5-trihydroxyoxan-2-yl]methyl]-2-naphthalen-2-ylacetamide is sourced from PubChem (CID 122483739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).