[2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H86NO8P — CID 138116830

About [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138116830) has the molecular formula C48H86NO8P and a molecular weight of 836.19 g/mol. Its IUPAC name is [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138116830
• Molecular Formula: C48H86NO8P
• Molecular Weight: 836.19 g/mol
• Exact Mass: 835.61
• IUPAC Name: [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C\C(C)O
• InChI: InChI=1S/C48H86NO8P/c1-6-7-8-9-10-11-12-13-14-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-15-16-18-21-24-27-30-33-36-39-46(2)50/h15,17-18,21-22,25,27,30-31,34,36,39,46-47,50H,6-14,16,19-20,23-24,26,28-29,32-33,35,37-38,40-45H2,1-5H3/b17-15+,21-18+,25-22+,30-27+,34-31+,39-36-
• InChIKey: ADDFWUPAWLBLLQ-HTWLFVCNSA-N
• XLogP: 11.83
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.19
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	1
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 [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138116830) is [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C\C(C)O.

What is the InChIKey of [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ADDFWUPAWLBLLQ-HTWLFVCNSA-N. The full InChI is InChI=1S/C48H86NO8P/c1-6-7-8-9-10-11-12-13-14-20-23-26-29-32-35-38-42-54-44-47(45-56-58(52,53)55-43-41-49(3,4)5)57-48(51)40-37-34-31-28-25-22-19-17-15-16-18-21-24-27-30-33-36-39-46(2)50/h15,17-18,21-22,25,27,30-31,34,36,39,46-47,50H,6-14,16,19-20,23-24,26,28-29,32-33,35,37-38,40-45H2,1-5H3/b17-15+,21-18+,25-22+,30-27+,34-31+,39-36-.

What are the key properties of [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 836.19 g/mol, XLogP of 11.83, 41 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E,10E,13E,16E,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138116830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).