sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate

C41H78NaO10P — CID 171361577

About sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate

sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate (PubChem CID 171361577) has the molecular formula C41H78NaO10P and a molecular weight of 785.03 g/mol. Its IUPAC name is sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate.

Molecular Properties

• Compound Name: sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate
• PubChem CID: 171361577
• Molecular Formula: C41H78NaO10P
• Molecular Weight: 785.03 g/mol
• Exact Mass: 784.52
• IUPAC Name: sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CCO.[Na+]
• InChI: InChI=1S/C41H79O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(45)51-39(37-50-52(46,47)49-35-38(43)33-34-42)36-48-40(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,46,47);/q;+1/p-1/b18-17+;/t38?,39-;/m1./s1
• InChIKey: NEHCZPIGTNWCGN-PIVBZYRWSA-M
• XLogP: 7.21
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.03
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

The IUPAC name of sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate (CID 171361577) is sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate.

What is the SMILES notation for sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

The canonical SMILES for sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate is CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CCO.[Na+].

What is the InChIKey of sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

The InChIKey is NEHCZPIGTNWCGN-PIVBZYRWSA-M. The full InChI is InChI=1S/C41H79O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-41(45)51-39(37-50-52(46,47)49-35-38(43)33-34-42)36-48-40(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,46,47);/q;+1/p-1/b18-17+;/t38?,39-;/m1./s1.

What are the key properties of sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate?

sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate has a molecular weight of 785.03 g/mol, XLogP of 7.21, 40 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,4-dihydroxybutyl [(2R)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] phosphate is sourced from PubChem (CID 171361577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).