[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H84NO8P — CID 134782333

IUPAC[(2R)-2-[(E)-octadec-13-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)CCCCCCCCCCC/C=C/CCCC
InChIInChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6,13,15,42H,1,7-12,14,16-41H2,2-5H3/b15-13+/t42-/m1/s1
InChIKeyYRDSBISAEFDJCQ-DWMSEMTPSA-N
MW786.13 g/mol
LogP11.72
Rot. Bonds41

About [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134782333) has the molecular formula C44H84NO8P and a molecular weight of 786.13 g/mol. Its IUPAC name is [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134782333
Molecular FormulaC44H84NO8P
Molecular Weight786.13 g/mol
Exact Mass785.59
IUPAC Name[(2R)-2-[(E)-octadec-13-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)CCCCCCCCCCC/C=C/CCCC
InChIInChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6,13,15,42H,1,7-12,14,16-41H2,2-5H3/b15-13+/t42-/m1/s1
InChIKeyYRDSBISAEFDJCQ-DWMSEMTPSA-N
XLogP11.72
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.13
LogP ≤ 511.72
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)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2R)-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134736450
[(2R)-2-[(E)-hexacos-5-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134722792
[(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)-3-[(Z)-nonadec-9-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922997
[(2R)-3-henicosanoyloxy-2-[(E)-octadec-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732825
[(2R)-3-[(E)-octadec-9-enoyl]oxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134774790
[3-henicosanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138186459
[(2R)-3-[(E)-octadec-13-enoyl]oxy-2-[(E)-pentadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134753523
[(2R)-3-[(Z)-tetracos-15-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53479489
[(2R)-3-tetradecanoyloxy-2-[(E)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134767247
2,3-bis[[(Z)-icos-9-enoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24779069

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134782333) is [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-[(E)-octadec-13-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)CCCCCCCCCCC/C=C/CCCC.
What is the InChIKey of [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YRDSBISAEFDJCQ-DWMSEMTPSA-N. The full InChI is InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h6,13,15,42H,1,7-12,14,16-41H2,2-5H3/b15-13+/t42-/m1/s1.
What are the key properties of [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 786.13 g/mol, XLogP of 11.72, 41 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(E)-octadec-13-enoyl]oxy-3-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134782333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).