[3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C44H88NO12P — CID 165228343

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

[3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165228343) has the molecular formula C44H88NO12P and a molecular weight of 854.16 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165228343
• Molecular Formula: C44H88NO12P
• Molecular Weight: 854.16 g/mol
• Exact Mass: 853.60
• IUPAC Name: [3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H88NO12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(47)36(34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53)45-38(48)33-35(46)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-44,46-47,49-53H,3-34H2,1-2H3,(H,45,48)(H,54,55)
• InChIKey: IHTDADNNSODXTE-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	854.16
LogP ≤ 5	7.65
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-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165228343) is [3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

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

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

The InChIKey is IHTDADNNSODXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88NO12P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(47)36(34-56-58(54,55)57-44-42(52)40(50)39(49)41(51)43(44)53)45-38(48)33-35(46)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h35-37,39-44,46-47,49-53H,3-34H2,1-2H3,(H,45,48)(H,54,55).

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

[3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 854.16 g/mol, XLogP of 7.65, 39 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-hydroxyoctadecanoylamino)icosyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165228343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).