[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H78NO11P — CID 156990936

About [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156990936) has the molecular formula C46H78NO11P and a molecular weight of 852.10 g/mol. Its IUPAC name is [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156990936
• Molecular Formula: C46H78NO11P
• Molecular Weight: 852.10 g/mol
• Exact Mass: 851.53
• IUPAC Name: [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-35-45(51)55-39-42(40-57-59(53,54)56-38-37-47(3,4)5)58-46(52)36-30-34-44(50)43(49)33-28-24-22-21-23-27-32-41(48)31-26-9-7-2/h9,12-13,15-16,21-24,26-28,32-33,41-44,48-50H,6-8,10-11,14,17-20,25,29-31,34-40H2,1-5H3/b13-12-,16-15-,23-21+,24-22-,26-9-,32-27+,33-28-/t41-,42+,43+,44+/m0/s1
• InChIKey: CLSBBVRJOBGJAB-FKGYPIGVSA-N
• XLogP: 8.30
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.10
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156990936) is [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is CLSBBVRJOBGJAB-FKGYPIGVSA-N. The full InChI is InChI=1S/C46H78NO11P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-25-29-35-45(51)55-39-42(40-57-59(53,54)56-38-37-47(3,4)5)58-46(52)36-30-34-44(50)43(49)33-28-24-22-21-23-27-32-41(48)31-26-9-7-2/h9,12-13,15-16,21-24,26-28,32-33,41-44,48-50H,6-8,10-11,14,17-20,25,29-31,34-40H2,1-5H3/b13-12-,16-15-,23-21+,24-22-,26-9-,32-27+,33-28-/t41-,42+,43+,44+/m0/s1.

What are the key properties of [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 852.10 g/mol, XLogP of 8.30, 37 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156990936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).