(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide

C47H93NO10 — CID 46191834

About (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide (PubChem CID 46191834) has the molecular formula C47H93NO10 and a molecular weight of 832.26 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide
• PubChem CID: 46191834
• Molecular Formula: C47H93NO10
• Molecular Weight: 832.26 g/mol
• Exact Mass: 831.68
• IUPAC Name: (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40+,41+,42-,43-,44-,45+,47+/m0/s1
• InChIKey: XATOAUGQRUVQKV-VOLMMFATSA-N
• XLogP: 8.14
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.26
LogP ≤ 5	8.14
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-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide?

The IUPAC name of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide (CID 46191834) is (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide.

What is the SMILES notation for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide?

The canonical SMILES for (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide is CCCCCCCCCCCCCCCCCCCCCC[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)CCCCCCCCCCC(C)C.

What is the InChIKey of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide?

The InChIKey is XATOAUGQRUVQKV-VOLMMFATSA-N. The full InChI is InChI=1S/C47H93NO10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-31-34-40(51)46(56)48-38(36-57-47-45(55)44(54)43(53)41(35-49)58-47)42(52)39(50)33-30-27-24-22-21-23-26-29-32-37(2)3/h37-45,47,49-55H,4-36H2,1-3H3,(H,48,56)/t38-,39+,40+,41+,42-,43-,44-,45+,47+/m0/s1.

What are the key properties of (2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide?

(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide has a molecular weight of 832.26 g/mol, XLogP of 8.14, 40 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-15-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 46191834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).