N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide

C42H83NO8 — CID 177166851

About N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide

N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide (PubChem CID 177166851) has the molecular formula C42H83NO8 and a molecular weight of 730.12 g/mol. Its IUPAC name is N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide
• PubChem CID: 177166851
• Molecular Formula: C42H83NO8
• Molecular Weight: 730.12 g/mol
• Exact Mass: 729.61
• IUPAC Name: N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(46)43-37(39(48)42-41(50)40(49)38(47)35(33-44)51-42)34(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,37-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34-,35-,37-,38-,39+,40+,41-,42+/m1/s1
• InChIKey: UEURWAJQBDBQNE-NJPUNTDQSA-N
• XLogP: 7.78
• TPSA: 159.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.12
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	7
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-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide?

The IUPAC name of N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide (CID 177166851) is N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide.

What is the SMILES notation for N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide?

The canonical SMILES for N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide?

The InChIKey is UEURWAJQBDBQNE-NJPUNTDQSA-N. The full InChI is InChI=1S/C42H83NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(46)43-37(39(48)42-41(50)40(49)38(47)35(33-44)51-42)34(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h34-35,37-42,44-45,47-50H,3-33H2,1-2H3,(H,43,46)/t34-,35-,37-,38-,39+,40+,41-,42+/m1/s1.

What are the key properties of N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide?

N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide has a molecular weight of 730.12 g/mol, XLogP of 7.78, 35 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R,3R)-1,3-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]octadecan-2-yl]octadecanamide is sourced from PubChem (CID 177166851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).