[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H88NO8P — CID 134736563

About [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134736563) has the molecular formula C48H88NO8P and a molecular weight of 838.20 g/mol. Its IUPAC name is [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134736563
• Molecular Formula: C48H88NO8P
• Molecular Weight: 838.20 g/mol
• Exact Mass: 837.62
• IUPAC Name: [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/CCCCCC
• InChI: InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,26,28,46H,6-13,15,18,21,23-25,27,29-45H2,1-5H3/b16-14+,19-17+,22-20+,28-26+/t46-/m1/s1
• InChIKey: HTWQAOVXTIBKDQ-LKOACXQPSA-N
• XLogP: 12.84
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.20
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134736563) is [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C/CCCCCC.

What is the InChIKey of [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HTWQAOVXTIBKDQ-LKOACXQPSA-N. The full InChI is InChI=1S/C48H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,26,28,46H,6-13,15,18,21,23-25,27,29-45H2,1-5H3/b16-14+,19-17+,22-20+,28-26+/t46-/m1/s1.

What are the key properties of [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 838.20 g/mol, XLogP of 12.84, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(8E,11E,14E)-icosa-8,11,14-trienoyl]oxy-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134736563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).