[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H82NO10P — CID 156990906

About [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990906) has the molecular formula C44H82NO10P and a molecular weight of 816.11 g/mol. Its IUPAC name is [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990906
• Molecular Formula: C44H82NO10P
• Molecular Weight: 816.11 g/mol
• Exact Mass: 815.57
• IUPAC Name: [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](O)[C@H](O)C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-31-35-44(49)55-40(39-54-56(50,51)53-37-36-45(3,4)5)38-52-43(48)34-30-27-23-25-29-33-42(47)41(46)32-28-24-13-11-9-7-2/h14-15,17-18,24,28,40-42,46-47H,6-13,16,19-23,25-27,29-39H2,1-5H3/b15-14-,18-17-,28-24-/t40-,41-,42-/m1/s1
• InChIKey: DRNJYMRTBABTKD-WWHWBEMDSA-N
• XLogP: 9.44
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.11
LogP ≤ 5	9.44
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990906) is [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@@H](O)[C@H](O)C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DRNJYMRTBABTKD-WWHWBEMDSA-N. The full InChI is InChI=1S/C44H82NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-31-35-44(49)55-40(39-54-56(50,51)53-37-36-45(3,4)5)38-52-43(48)34-30-27-23-25-29-33-42(47)41(46)32-28-24-13-11-9-7-2/h14-15,17-18,24,28,40-42,46-47H,6-13,16,19-23,25-27,29-39H2,1-5H3/b15-14-,18-17-,28-24-/t40-,41-,42-/m1/s1.

What are the key properties of [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 816.11 g/mol, XLogP of 9.44, 39 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).