sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate

C40H74NaO10P — CID 171042360

About sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate

sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate (PubChem CID 171042360) has the molecular formula C40H74NaO10P and a molecular weight of 768.99 g/mol. Its IUPAC name is sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate.

Molecular Properties

• Compound Name: sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
• PubChem CID: 171042360
• Molecular Formula: C40H74NaO10P
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.49
• IUPAC Name: sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO.[Na+]
• InChI: InChI=1S/C40H75O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/b13-11+,18-17+;/t37?,38-;/m1./s1
• InChIKey: JBOGSUDWCXWRFD-VAELHFNDSA-M
• XLogP: 6.59
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	6.59
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 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

The IUPAC name of sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate (CID 171042360) is sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate.

What is the SMILES notation for sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

The canonical SMILES for sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC(O)CO.[Na+].

What is the InChIKey of sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

The InChIKey is JBOGSUDWCXWRFD-VAELHFNDSA-M. The full InChI is InChI=1S/C40H75O10P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h11,13,17-18,37-38,41-42H,3-10,12,14-16,19-36H2,1-2H3,(H,45,46);/q;+1/p-1/b13-11+,18-17+;/t37?,38-;/m1./s1.

What are the key properties of sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate?

sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate has a molecular weight of 768.99 g/mol, XLogP of 6.59, 38 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate is sourced from PubChem (CID 171042360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).