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

C49H101N2O6P — CID 134764088

IUPAC[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1
InChIKeyRKGKDIGJSYNYCX-JYHRMSDVSA-N
MW845.33 g/mol
LogP13.90
Rot. Bonds47

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

[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134764088) has the molecular formula C49H101N2O6P and a molecular weight of 845.33 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134764088
Molecular FormulaC49H101N2O6P
Molecular Weight845.33 g/mol
Exact Mass844.74
IUPAC Name[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1
InChIKeyRKGKDIGJSYNYCX-JYHRMSDVSA-N
XLogP13.90
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.33
LogP ≤ 513.90
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'}

Analyze [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[3-hydroxy-2-(octacosanoylamino)tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138247848
[3-hydroxy-2-(tricosanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 133040677

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134764088) is [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCC(=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-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RKGKDIGJSYNYCX-JYHRMSDVSA-N. The full InChI is InChI=1S/C49H101N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h47-48,52H,6-46H2,1-5H3,(H-,50,53,54,55)/t47-,48+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-3-hydroxy-2-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 845.33 g/mol, XLogP of 13.90, 47 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-(tricosanoylamino)henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134764088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).