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

C55H110NO12P — CID 165268741

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

[3-hydroxy-2-(3-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165268741) has the molecular formula C55H110NO12P and a molecular weight of 1008.45 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165268741
• Molecular Formula: C55H110NO12P
• Molecular Weight: 1008.45 g/mol
• Exact Mass: 1007.78
• IUPAC Name: [3-hydroxy-2-(3-hydroxytricosanoylamino)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)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H110NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(58)47(45-67-69(65,66)68-55-53(63)51(61)50(60)52(62)54(55)64)56-49(59)44-46(57)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h46-48,50-55,57-58,60-64H,3-45H2,1-2H3,(H,56,59)(H,65,66)
• InChIKey: OMERQPYIZDMNKW-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 50
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1008.45
LogP ≤ 5	11.94
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-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165268741) is [3-hydroxy-2-(3-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

The canonical SMILES for [3-hydroxy-2-(3-hydroxytricosanoylamino)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)CCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is OMERQPYIZDMNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-43-48(58)47(45-67-69(65,66)68-55-53(63)51(61)50(60)52(62)54(55)64)56-49(59)44-46(57)42-40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-4-2/h46-48,50-55,57-58,60-64H,3-45H2,1-2H3,(H,56,59)(H,65,66).

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

[3-hydroxy-2-(3-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 1008.45 g/mol, XLogP of 11.94, 50 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-hydroxytricosanoylamino)hexacosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165268741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).