[3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C38H76NO12P — CID 165277158

About [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

[3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165277158) has the molecular formula C38H76NO12P and a molecular weight of 769.99 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165277158
• Molecular Formula: C38H76NO12P
• Molecular Weight: 769.99 g/mol
• Exact Mass: 769.51
• IUPAC Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCC
• InChI: InChI=1S/C38H76NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-29(40)27-32(42)39-30(31(41)26-24-22-19-10-8-6-4-2)28-50-52(48,49)51-38-36(46)34(44)33(43)35(45)37(38)47/h29-31,33-38,40-41,43-47H,3-28H2,1-2H3,(H,39,42)(H,48,49)
• InChIKey: PTUGNHVOYLRHDN-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	769.99
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165277158) is [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

What is the SMILES notation for [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The canonical SMILES for [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCC.

What is the InChIKey of [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is PTUGNHVOYLRHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-29(40)27-32(42)39-30(31(41)26-24-22-19-10-8-6-4-2)28-50-52(48,49)51-38-36(46)34(44)33(43)35(45)37(38)47/h29-31,33-38,40-41,43-47H,3-28H2,1-2H3,(H,39,42)(H,48,49).

What are the key properties of [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

[3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 769.99 g/mol, XLogP of 5.31, 33 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-hydroxyicosanoylamino)dodecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165277158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).