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

C45H89NO8 — CID 134725336

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

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide (PubChem CID 134725336) has the molecular formula C45H89NO8 and a molecular weight of 772.21 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide
• PubChem CID: 134725336
• Molecular Formula: C45H89NO8
• Molecular Weight: 772.21 g/mol
• Exact Mass: 771.66
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H89NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h38-40,42-45,47-48,50-52H,3-37H2,1-2H3,(H,46,49)/t38-,39+,40+,42+,43?,44?,45+/m0/s1
• InChIKey: CVAPNAOUMHETFM-NDQXSSSISA-N
• XLogP: 9.56
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.21
LogP ≤ 5	9.56
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-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide (CID 134725336) is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.

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

The InChIKey is CVAPNAOUMHETFM-NDQXSSSISA-N. The full InChI is InChI=1S/C45H89NO8/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-39(48)38(37-53-45-44(52)43(51)42(50)40(36-47)54-45)46-41(49)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h38-40,42-45,47-48,50-52H,3-37H2,1-2H3,(H,46,49)/t38-,39+,40+,42+,43?,44?,45+/m0/s1.

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

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide has a molecular weight of 772.21 g/mol, XLogP of 9.56, 39 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicosan-2-yl]octadecanamide is sourced from PubChem (CID 134725336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).