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

C39H78NO12P — CID 165333533

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

[3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165333533) has the molecular formula C39H78NO12P and a molecular weight of 784.02 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165333533
• Molecular Formula: C39H78NO12P
• Molecular Weight: 784.02 g/mol
• Exact Mass: 783.53
• IUPAC Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (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)CCCCCCCCCC
• InChI: InChI=1S/C39H78NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30(41)28-33(43)40-31(32(42)27-25-23-21-12-10-8-6-4-2)29-51-53(49,50)52-39-37(47)35(45)34(44)36(46)38(39)48/h30-32,34-39,41-42,44-48H,3-29H2,1-2H3,(H,40,43)(H,49,50)
• InChIKey: ZDGSUTXMNUDHQE-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	784.02
LogP ≤ 5	5.70
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)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165333533) is [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

The canonical SMILES for [3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (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)CCCCCCCCCC.

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

The InChIKey is ZDGSUTXMNUDHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-30(41)28-33(43)40-31(32(42)27-25-23-21-12-10-8-6-4-2)29-51-53(49,50)52-39-37(47)35(45)34(44)36(46)38(39)48/h30-32,34-39,41-42,44-48H,3-29H2,1-2H3,(H,40,43)(H,49,50).

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

[3-hydroxy-2-(3-hydroxyicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 784.02 g/mol, XLogP of 5.70, 34 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)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165333533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).