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

C40H80NO12P — CID 165216134

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

[3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165216134) has the molecular formula C40H80NO12P and a molecular weight of 798.05 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165216134
• Molecular Formula: C40H80NO12P
• Molecular Weight: 798.05 g/mol
• Exact Mass: 797.54
• IUPAC Name: [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCC
• InChI: InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-31(42)29-34(44)41-32(33(43)28-26-24-22-12-10-8-6-4-2)30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49/h31-33,35-40,42-43,45-49H,3-30H2,1-2H3,(H,41,44)(H,50,51)
• InChIKey: GLIVPRYBZXFMQG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	798.05
LogP ≤ 5	6.09
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-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165216134) is [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

The canonical SMILES for [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCC(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-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The InChIKey is GLIVPRYBZXFMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-31(42)29-34(44)41-32(33(43)28-26-24-22-12-10-8-6-4-2)30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49/h31-33,35-40,42-43,45-49H,3-30H2,1-2H3,(H,41,44)(H,50,51).

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

[3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 798.05 g/mol, XLogP of 6.09, 35 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tridecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165216134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).