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

C49H97NO10 — CID 163187716

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

(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide (PubChem CID 163187716) has the molecular formula C49H97NO10 and a molecular weight of 860.31 g/mol. Its IUPAC name is (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide
• PubChem CID: 163187716
• Molecular Formula: C49H97NO10
• Molecular Weight: 860.31 g/mol
• Exact Mass: 859.71
• IUPAC Name: (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-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@H](C)CC
• InChI: InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39-,40+,41-,42-,43-,44+,45+,46+,47+,49-/m1/s1
• InChIKey: CWDKQZNZOJUUBP-FARORPIESA-N
• XLogP: 8.92
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.31
LogP ≤ 5	8.92
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,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide?

The IUPAC name of (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide (CID 163187716) is (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide.

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

The canonical SMILES for (2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-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@H](C)CC.

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

The InChIKey is CWDKQZNZOJUUBP-FARORPIESA-N. The full InChI is InChI=1S/C49H97NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-27-30-33-36-42(53)48(58)50-40(38-59-49-47(57)46(56)45(55)43(37-51)60-49)44(54)41(52)35-32-29-26-24-21-22-25-28-31-34-39(3)5-2/h39-47,49,51-57H,4-38H2,1-3H3,(H,50,58)/t39-,40+,41-,42-,43-,44+,45+,46+,47+,49-/m1/s1.

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

(2R)-N-[(2S,3S,4R,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide has a molecular weight of 860.31 g/mol, XLogP of 8.92, 42 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,16R)-3,4-dihydroxy-16-methyl-1-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-hydroxytetracosanamide is sourced from PubChem (CID 163187716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).