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

C37H68NaO8P — CID 171703634

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

sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate (PubChem CID 171703634) has the molecular formula C37H68NaO8P and a molecular weight of 694.91 g/mol. Its IUPAC name is sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate
• PubChem CID: 171703634
• Molecular Formula: C37H68NaO8P
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.45
• IUPAC Name: sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])O.[Na+]
• InChI: InChI=1S/C37H69O8P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42);/q;+1/p-1/b13-11+,18-17+;/t35-;/m1./s1
• InChIKey: IYNPOFCKGPJAFU-QGZBBMTCSA-M
• XLogP: 7.22
• TPSA: 122.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate (CID 171703634) is sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate.

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

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

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

The InChIKey is IYNPOFCKGPJAFU-QGZBBMTCSA-M. The full InChI is InChI=1S/C37H69O8P.Na/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(39)45-35(34-44-46(40,41)42)33-43-36(38)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2;/h11,13,17-18,35H,3-10,12,14-16,19-34H2,1-2H3,(H2,40,41,42);/q;+1/p-1/b13-11+,18-17+;/t35-;/m1./s1.

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

sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate has a molecular weight of 694.91 g/mol, XLogP of 7.22, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] hydrogen phosphate is sourced from PubChem (CID 171703634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).