[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H100NO8P — CID 134722792

IUPAC[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h7,37,39,50H,2,6,8-36,38,40-49H2,1,3-5H3/b39-37+/t50-/m1/s1
InChIKeyBXPQKXSFPXYPEQ-AWEMMVKRSA-N
MW898.34 g/mol
LogP14.85
Rot. Bonds49

About [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134722792) has the molecular formula C52H100NO8P and a molecular weight of 898.34 g/mol. Its IUPAC name is [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134722792
Molecular FormulaC52H100NO8P
Molecular Weight898.34 g/mol
Exact Mass897.72
IUPAC Name[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h7,37,39,50H,2,6,8-36,38,40-49H2,1,3-5H3/b39-37+/t50-/m1/s1
InChIKeyBXPQKXSFPXYPEQ-AWEMMVKRSA-N
XLogP14.85
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.34
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134782333
[(2R)-2-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735892
[(2R)-3-octadecanoyloxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134752542
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134728284
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737659
[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134736450
[(2S)-3-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134759053
[(2R)-3-docosanoyloxy-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134765099
[(2R)-2-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-tetracosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134737157
[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763389
[(2R)-2-icosanoyloxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735864
[(2R)-3-heptadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922503

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134722792) is [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C=CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BXPQKXSFPXYPEQ-AWEMMVKRSA-N. The full InChI is InChI=1S/C52H100NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53(3,4)5)48-58-51(54)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h7,37,39,50H,2,6,8-36,38,40-49H2,1,3-5H3/b39-37+/t50-/m1/s1.
What are the key properties of [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 898.34 g/mol, XLogP of 14.85, 49 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134722792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).