[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H97N2O6P — CID 52931229

IUPAC[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h39,41,46-47,51H,6-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b41-39+/t46-,47+/m0/s1
InChIKeyBIVDVQLKILWMLN-BXMSAMRLSA-N
MW829.29 g/mol
LogP13.29
Rot. Bonds45

About [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52931229) has the molecular formula C48H97N2O6P and a molecular weight of 829.29 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID52931229
Molecular FormulaC48H97N2O6P
Molecular Weight829.29 g/mol
Exact Mass828.71
IUPAC Name[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h39,41,46-47,51H,6-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b41-39+/t46-,47+/m0/s1
InChIKeyBIVDVQLKILWMLN-BXMSAMRLSA-N
XLogP13.29
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.29
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171323421
[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171317843
[(E)-2-(docosanoylamino)-3-hydroxyhexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138231840
[(E)-3-hydroxy-2-(tetratriacontanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138311211
[(E)-3-hydroxy-2-(pentadecanoylamino)triacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138220257
[(E)-3-hydroxy-2-(tridecanoylamino)nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208068
[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735913
[(E)-3-hydroxy-2-(pentacosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241222
[(E)-2-(docosanoylamino)-3-hydroxyoctacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138122106
[(E)-3-hydroxy-2-(pentadecanoylamino)pentacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138193245
[(E)-3-hydroxy-2-(tricosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138266111
[(E)-2-(hexadecanoylamino)-3-hydroxydocos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138178301

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52931229) is [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BIVDVQLKILWMLN-BXMSAMRLSA-N. The full InChI is InChI=1S/C48H97N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h39,41,46-47,51H,6-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b41-39+/t46-,47+/m0/s1.
What are the key properties of [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 829.29 g/mol, XLogP of 13.29, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52931229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).