[(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H80NO7P — CID 87582048

About [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87582048) has the molecular formula C44H80NO7P and a molecular weight of 766.10 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 87582048
• Molecular Formula: C44H80NO7P
• Molecular Weight: 766.10 g/mol
• Exact Mass: 765.57
• IUPAC Name: [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-44(47)52-43(41-51-53(48,49)50-40-39-45(3,4)5)42(46)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-24,26,28,30,32,34,36,38,42-43,46H,6-21,25,27,29,31,33,35,37,39-41H2,1-5H3/t42?,43-/m0/s1
• InChIKey: KAVLHTNUTDKLLM-ZZLFMUNJSA-N
• XLogP: 11.26
• TPSA: 105.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.10
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87582048) is [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KAVLHTNUTDKLLM-ZZLFMUNJSA-N. The full InChI is InChI=1S/C44H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-44(47)52-43(41-51-53(48,49)50-40-39-45(3,4)5)42(46)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h22-24,26,28,30,32,34,36,38,42-43,46H,6-21,25,27,29,31,33,35,37,39-41H2,1-5H3/t42?,43-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 766.10 g/mol, XLogP of 11.26, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87582048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).