(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide

C42H83NO10 — CID 25179651

About (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide (PubChem CID 25179651) has the molecular formula C42H83NO10 and a molecular weight of 762.12 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide
• PubChem CID: 25179651
• Molecular Formula: C42H83NO10
• Molecular Weight: 762.12 g/mol
• Exact Mass: 761.60
• IUPAC Name: (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide
• SMILES: CCCCCCCCCCCCCCCC[C@@H](O)C(=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)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H83NO10/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-35(46)41(51)43-33(31-52-42-40(50)39(49)38(48)36(30-44)53-42)37(47)34(45)28-25-22-19-17-14-15-18-21-24-27-32(2)3/h32-40,42,44-50H,4-31H2,1-3H3,(H,43,51)/t33-,34+,35+,36+,37-,38+,39-,40+,42+/m0/s1
• InChIKey: OBTDLHAXUUGENO-SJYGTLMISA-N
• XLogP: 6.19
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.12
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide?

The IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide (CID 25179651) is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide.

What is the SMILES notation for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide?

The canonical SMILES for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide is CCCCCCCCCCCCCCCC[C@@H](O)C(=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)CCCCCCCCCCCC(C)C.

What is the InChIKey of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide?

The InChIKey is OBTDLHAXUUGENO-SJYGTLMISA-N. The full InChI is InChI=1S/C42H83NO10/c1-4-5-6-7-8-9-10-11-12-13-16-20-23-26-29-35(46)41(51)43-33(31-52-42-40(50)39(49)38(48)36(30-44)53-42)37(47)34(45)28-25-22-19-17-14-15-18-21-24-27-32(2)3/h32-40,42,44-50H,4-31H2,1-3H3,(H,43,51)/t33-,34+,35+,36+,37-,38+,39-,40+,42+/m0/s1.

What are the key properties of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide?

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide has a molecular weight of 762.12 g/mol, XLogP of 6.19, 35 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-16-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadecan-2-yl]-2-hydroxyoctadecanamide is sourced from PubChem (CID 25179651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).