[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H105N2O6P — CID 134760706

IUPAC[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h49-50,54H,6-48H2,1-5H3,(H-,52,55,56,57)/t49-,50+/m0/s1
InChIKeyQGGNHAUVAHYXDX-LOYCUKJKSA-N
MW873.38 g/mol
LogP14.68
Rot. Bonds49

About [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134760706) has the molecular formula C51H105N2O6P and a molecular weight of 873.38 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134760706
Molecular FormulaC51H105N2O6P
Molecular Weight873.38 g/mol
Exact Mass872.77
IUPAC Name[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h49-50,54H,6-48H2,1-5H3,(H-,52,55,56,57)/t49-,50+/m0/s1
InChIKeyQGGNHAUVAHYXDX-LOYCUKJKSA-N
XLogP14.68
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.38
LogP ≤ 514.68
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-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134760706) is [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QGGNHAUVAHYXDX-LOYCUKJKSA-N. The full InChI is InChI=1S/C51H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h49-50,54H,6-48H2,1-5H3,(H-,52,55,56,57)/t49-,50+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-3-hydroxy-2-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 873.38 g/mol, XLogP of 14.68, 49 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-(pentacosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134760706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).