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

C44H86NO10P — CID 156990283

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

[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990283) has the molecular formula C44H86NO10P and a molecular weight of 820.14 g/mol. Its IUPAC name is [(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990283
• Molecular Formula: C44H86NO10P
• Molecular Weight: 820.14 g/mol
• Exact Mass: 819.60
• IUPAC Name: [(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H86NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-30-34-43(48)52-38-40(39-54-56(50,51)53-37-36-45(3,4)5)55-44(49)35-31-27-23-25-29-33-42(47)41(46)32-28-24-13-11-9-7-2/h24,28,40-42,46-47H,6-23,25-27,29-39H2,1-5H3/b28-24-/t40-,41+,42+/m1/s1
• InChIKey: IHXKKIPOFKRFJQ-GXRNLFCMSA-N
• XLogP: 9.89
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.14
LogP ≤ 5	9.89
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)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990283) is [(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

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

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

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

The InChIKey is IHXKKIPOFKRFJQ-GXRNLFCMSA-N. The full InChI is InChI=1S/C44H86NO10P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-26-30-34-43(48)52-38-40(39-54-56(50,51)53-37-36-45(3,4)5)55-44(49)35-31-27-23-25-29-33-42(47)41(46)32-28-24-13-11-9-7-2/h24,28,40-42,46-47H,6-23,25-27,29-39H2,1-5H3/b28-24-/t40-,41+,42+/m1/s1.

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

[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 820.14 g/mol, XLogP of 9.89, 41 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).