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

C52H104NO12P — CID 165332653

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

[3-hydroxy-2-(3-hydroxyicosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165332653) has the molecular formula C52H104NO12P and a molecular weight of 966.37 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyicosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165332653
• Molecular Formula: C52H104NO12P
• Molecular Weight: 966.37 g/mol
• Exact Mass: 965.73
• IUPAC Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(55)44(42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61)53-46(56)41-43(54)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43-45,47-52,54-55,57-61H,3-42H2,1-2H3,(H,53,56)(H,62,63)
• InChIKey: YZRYHXOZOCKWGH-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.37
LogP ≤ 5	10.77
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)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyicosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165332653) is [3-hydroxy-2-(3-hydroxyicosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

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

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

The InChIKey is YZRYHXOZOCKWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104NO12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(55)44(42-64-66(62,63)65-52-50(60)48(58)47(57)49(59)51(52)61)53-46(56)41-43(54)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h43-45,47-52,54-55,57-61H,3-42H2,1-2H3,(H,53,56)(H,62,63).

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

[3-hydroxy-2-(3-hydroxyicosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 966.37 g/mol, XLogP of 10.77, 47 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)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165332653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).