[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H91N2O6P — CID 70679155

IUPAC[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C45H91N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-45(49)46-43(41-53-54(50,51)52-40-39-47(4,5)6)44(48)37-34-31-28-25-23-24-27-30-33-36-42(2)3/h34,37,42-44,48H,7-33,35-36,38-41H2,1-6H3,(H-,46,49,50,51)/b37-34+/t43-,44+/m0/s1
InChIKeyLCLFLBUHPXNYNR-SINCLJJZSA-N
MW787.20 g/mol
LogP11.98
Rot. Bonds41

About [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679155) has the molecular formula C45H91N2O6P and a molecular weight of 787.20 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679155
Molecular FormulaC45H91N2O6P
Molecular Weight787.20 g/mol
Exact Mass786.66
IUPAC Name[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C45H91N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-45(49)46-43(41-53-54(50,51)52-40-39-47(4,5)6)44(48)37-34-31-28-25-23-24-27-30-33-36-42(2)3/h34,37,42-44,48H,7-33,35-36,38-41H2,1-6H3,(H-,46,49,50,51)/b37-34+/t43-,44+/m0/s1
InChIKeyLCLFLBUHPXNYNR-SINCLJJZSA-N
XLogP11.98
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.20
LogP ≤ 511.98
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'}

Analyze [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679245
[(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
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679155) is [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C.
What is the InChIKey of [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LCLFLBUHPXNYNR-SINCLJJZSA-N. The full InChI is InChI=1S/C45H91N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-32-35-38-45(49)46-43(41-53-54(50,51)52-40-39-47(4,5)6)44(48)37-34-31-28-25-23-24-27-30-33-36-42(2)3/h34,37,42-44,48H,7-33,35-36,38-41H2,1-6H3,(H-,46,49,50,51)/b37-34+/t43-,44+/m0/s1.
What are the key properties of [(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 787.20 g/mol, XLogP of 11.98, 41 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-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).