[3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate

C49H98NO12P — CID 165261731

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

[3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (PubChem CID 165261731) has the molecular formula C49H98NO12P and a molecular weight of 924.29 g/mol. Its IUPAC name is [3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

Molecular Properties

• Compound Name: [3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• PubChem CID: 165261731
• Molecular Formula: C49H98NO12P
• Molecular Weight: 924.29 g/mol
• Exact Mass: 923.68
• IUPAC Name: [3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H98NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-40(51)38-43(53)50-41(42(52)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2)39-61-63(59,60)62-49-47(57)45(55)44(54)46(56)48(49)58/h40-42,44-49,51-52,54-58H,3-39H2,1-2H3,(H,50,53)(H,59,60)
• InChIKey: NKGCZAJEOYBWNR-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 226.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	924.29
LogP ≤ 5	9.60
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-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate?

The IUPAC name of [3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate (CID 165261731) is [3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate.

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

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

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

The InChIKey is NKGCZAJEOYBWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H98NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-40(51)38-43(53)50-41(42(52)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2)39-61-63(59,60)62-49-47(57)45(55)44(54)46(56)48(49)58/h40-42,44-49,51-52,54-58H,3-39H2,1-2H3,(H,50,53)(H,59,60).

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

[3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate has a molecular weight of 924.29 g/mol, XLogP of 9.60, 44 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hydroxy-2-(3-hydroxypentacosanoylamino)octadecyl] (2,3,4,5,6-pentahydroxycyclohexyl) hydrogen phosphate is sourced from PubChem (CID 165261731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).