[(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H87N2O6P — CID 134720296

IUPAC[(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/t40-,41+/m0/s1
InChIKeyBBLPULPKAHPQLF-WVILEFPPSA-N
MW747.14 g/mol
LogP11.17
Rot. Bonds40

About [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134720296) has the molecular formula C42H87N2O6P and a molecular weight of 747.14 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134720296
Molecular FormulaC42H87N2O6P
Molecular Weight747.14 g/mol
Exact Mass746.63
IUPAC Name[(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/t40-,41+/m0/s1
InChIKeyBBLPULPKAHPQLF-WVILEFPPSA-N
XLogP11.17
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.14
LogP ≤ 511.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-(heptacosanoylamino)-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138302789
[2-(decanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133039935
[3-hydroxy-2-(nonacosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138281442
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749583
[(2S,3R)-2-(heptadecanoylamino)-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931153
[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741326
[(2S,3R)-2-(hexacosanoylamino)-3-hydroxypentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760823
[3-hydroxy-2-(nonadecanoylamino)nonacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138290672
[(2S,3R)-3-hydroxy-2-(tridecanoylamino)pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134731760
[3-hydroxy-2-(tritriacontanoylamino)triacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138176677
[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764088
[3-hydroxy-2-(octacosanoylamino)tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247848

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134720296) is [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BBLPULPKAHPQLF-WVILEFPPSA-N. The full InChI is InChI=1S/C42H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h40-41,45H,6-39H2,1-5H3,(H-,43,46,47,48)/t40-,41+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 747.14 g/mol, XLogP of 11.17, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-hydroxy-2-(icosanoylamino)heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134720296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).