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

C45H90NO12P — CID 165339164

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

[3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165339164) has the molecular formula C45H90NO12P and a molecular weight of 868.18 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165339164
• Molecular Formula: C45H90NO12P
• Molecular Weight: 868.18 g/mol
• Exact Mass: 867.62
• IUPAC Name: [3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H90NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36(47)34-39(49)46-37(35-57-59(55,56)58-45-43(53)41(51)40(50)42(52)44(45)54)38(48)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-38,40-45,47-48,50-54H,3-35H2,1-2H3,(H,46,49)(H,55,56)
• InChIKey: ZZWBBQDAARLNDF-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	868.18
LogP ≤ 5	8.04
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)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165339164) is [3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

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

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

The InChIKey is ZZWBBQDAARLNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90NO12P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36(47)34-39(49)46-37(35-57-59(55,56)58-45-43(53)41(51)40(50)42(52)44(45)54)38(48)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h36-38,40-45,47-48,50-54H,3-35H2,1-2H3,(H,46,49)(H,55,56).

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

[3-hydroxy-2-(3-hydroxyicosanoylamino)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 868.18 g/mol, XLogP of 8.04, 40 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)nonadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165339164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).