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

C41H82NO12P — CID 165270290

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

[3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165270290) has the molecular formula C41H82NO12P and a molecular weight of 812.08 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165270290
• Molecular Formula: C41H82NO12P
• Molecular Weight: 812.08 g/mol
• Exact Mass: 811.56
• IUPAC Name: [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (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)CCCCCCCCCCC
• InChI: InChI=1S/C41H82NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-32(43)30-35(45)42-33(34(44)29-27-25-23-20-12-10-8-6-4-2)31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50/h32-34,36-41,43-44,46-50H,3-31H2,1-2H3,(H,42,45)(H,51,52)
• InChIKey: OSJXHALSUOLAHF-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	812.08
LogP ≤ 5	6.48
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)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165270290) is [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

The canonical SMILES for [3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (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)CCCCCCCCCCC.

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

The InChIKey is OSJXHALSUOLAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-22-24-26-28-32(43)30-35(45)42-33(34(44)29-27-25-23-20-12-10-8-6-4-2)31-53-55(51,52)54-41-39(49)37(47)36(46)38(48)40(41)50/h32-34,36-41,43-44,46-50H,3-31H2,1-2H3,(H,42,45)(H,51,52).

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

[3-hydroxy-2-(3-hydroxyhenicosanoylamino)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 812.08 g/mol, XLogP of 6.48, 36 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)tetradecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165270290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).