[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H76NO9P — CID 156989946

About [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156989946) has the molecular formula C42H76NO9P and a molecular weight of 770.04 g/mol. Its IUPAC name is [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156989946
• Molecular Formula: C42H76NO9P
• Molecular Weight: 770.04 g/mol
• Exact Mass: 769.53
• IUPAC Name: [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C42H76NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-18-21-24-28-32-39(44)31-27-9-7-2/h9,13-14,21,24,27-28,32,39-40,44H,6-8,10-12,15-20,22-23,25-26,29-31,33-38H2,1-5H3/b14-13-,24-21+,27-9+,32-28+/t39?,40-/m1/s1
• InChIKey: VVQJQNWZWOHGSF-BSRBVVLTSA-N
• XLogP: 9.47
• TPSA: 131.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.04
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156989946) is [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/CC(O)/C=C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VVQJQNWZWOHGSF-BSRBVVLTSA-N. The full InChI is InChI=1S/C42H76NO9P/c1-6-8-10-11-12-13-14-15-16-19-22-25-29-33-41(45)49-37-40(38-51-53(47,48)50-36-35-43(3,4)5)52-42(46)34-30-26-23-20-17-18-21-24-28-32-39(44)31-27-9-7-2/h9,13-14,21,24,27-28,32,39-40,44H,6-8,10-12,15-20,22-23,25-26,29-31,33-38H2,1-5H3/b14-13-,24-21+,27-9+,32-28+/t39?,40-/m1/s1.

What are the key properties of [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 770.04 g/mol, XLogP of 9.47, 36 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(9E,11E,15E)-13-hydroxyoctadeca-9,11,15-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156989946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).