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

C31H61NO8 — CID 134739149

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

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]decanamide (PubChem CID 134739149) has the molecular formula C31H61NO8 and a molecular weight of 575.83 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]decanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]decanamide
• PubChem CID: 134739149
• Molecular Formula: C31H61NO8
• Molecular Weight: 575.83 g/mol
• Exact Mass: 575.44
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]decanamide
• SMILES: CCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCC
• InChI: InChI=1S/C31H61NO8/c1-3-5-7-9-11-12-13-15-16-18-20-25(34)24(32-27(35)21-19-17-14-10-8-6-4-2)23-39-31-30(38)29(37)28(36)26(22-33)40-31/h24-26,28-31,33-34,36-38H,3-23H2,1-2H3,(H,32,35)/t24-,25+,26+,28+,29?,30?,31+/m0/s1
• InChIKey: IRLMLYOJPQMWQT-MBNCQURASA-N
• XLogP: 4.10
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.83
LogP ≤ 5	4.10
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]oxypentadecan-2-yl]decanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]decanamide (CID 134739149) is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]decanamide.

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

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

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

The InChIKey is IRLMLYOJPQMWQT-MBNCQURASA-N. The full InChI is InChI=1S/C31H61NO8/c1-3-5-7-9-11-12-13-15-16-18-20-25(34)24(32-27(35)21-19-17-14-10-8-6-4-2)23-39-31-30(38)29(37)28(36)26(22-33)40-31/h24-26,28-31,33-34,36-38H,3-23H2,1-2H3,(H,32,35)/t24-,25+,26+,28+,29?,30?,31+/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]oxypentadecan-2-yl]decanamide?

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]decanamide has a molecular weight of 575.83 g/mol, XLogP of 4.10, 25 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]oxypentadecan-2-yl]decanamide is sourced from PubChem (CID 134739149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).