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

C43H84NO10P — CID 156990084

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

[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990084) has the molecular formula C43H84NO10P and a molecular weight of 806.12 g/mol. Its IUPAC name is [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990084
• Molecular Formula: C43H84NO10P
• Molecular Weight: 806.12 g/mol
• Exact Mass: 805.58
• IUPAC Name: [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C[C@@H](O)[C@H](O)CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H84NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-30-34-43(48)54-39(38-53-55(49,50)52-36-35-44(3,4)5)37-51-42(47)33-29-26-22-24-28-32-41(46)40(45)31-27-23-13-11-9-7-2/h23,27,39-41,45-46H,6-22,24-26,28-38H2,1-5H3/b27-23-/t39-,40-,41-/m1/s1
• InChIKey: HMKMJEBGJMSENR-HYEOFECLSA-N
• XLogP: 9.50
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.12
LogP ≤ 5	9.50
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-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990084) is [(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is HMKMJEBGJMSENR-HYEOFECLSA-N. The full InChI is InChI=1S/C43H84NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-25-30-34-43(48)54-39(38-53-55(49,50)52-36-35-44(3,4)5)37-51-42(47)33-29-26-22-24-28-32-41(46)40(45)31-27-23-13-11-9-7-2/h23,27,39-41,45-46H,6-22,24-26,28-38H2,1-5H3/b27-23-/t39-,40-,41-/m1/s1.

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

[(2R)-3-[(Z,9R,10R)-9,10-dihydroxyoctadec-12-enoyl]oxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 806.12 g/mol, XLogP of 9.50, 40 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-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).