N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide

C38H75NO9 — CID 101389349

About N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide

N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide (PubChem CID 101389349) has the molecular formula C38H75NO9 and a molecular weight of 690.02 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide
• PubChem CID: 101389349
• Molecular Formula: C38H75NO9
• Molecular Weight: 690.02 g/mol
• Exact Mass: 689.54
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C38H75NO9/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-33(42)39-30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)34(43)31(41)25-22-19-17-16-18-21-24-29(3)5-2/h29-32,34-38,40-41,43-46H,4-28H2,1-3H3,(H,39,42)/t29?,30-,31+,32+,34-,35-,36-,37+,38+/m0/s1
• InChIKey: PMHJLNDWZCGOSN-KWIJPBECSA-N
• XLogP: 5.66
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.02
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide (CID 101389349) is N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCC(C)CC.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide?

The InChIKey is PMHJLNDWZCGOSN-KWIJPBECSA-N. The full InChI is InChI=1S/C38H75NO9/c1-4-6-7-8-9-10-11-12-13-14-15-20-23-26-33(42)39-30(28-47-38-37(46)36(45)35(44)32(27-40)48-38)34(43)31(41)25-22-19-17-16-18-21-24-29(3)5-2/h29-32,34-38,40-41,43-46H,4-28H2,1-3H3,(H,39,42)/t29?,30-,31+,32+,34-,35-,36-,37+,38+/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide has a molecular weight of 690.02 g/mol, XLogP of 5.66, 31 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-13-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecan-2-yl]hexadecanamide is sourced from PubChem (CID 101389349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).