[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C38H79N2O6P — CID 52931141

IUPAC[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h36-37,41H,6-35H2,1-5H3,(H-,39,42,43,44)/t36-,37+/m0/s1
InChIKeyMOOVXYQLXUAUJU-PQQNNWGCSA-N
MW691.03 g/mol
LogP9.61
Rot. Bonds36

About [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 52931141) has the molecular formula C38H79N2O6P and a molecular weight of 691.03 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID52931141
Molecular FormulaC38H79N2O6P
Molecular Weight691.03 g/mol
Exact Mass690.57
IUPAC Name[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C38H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h36-37,41H,6-35H2,1-5H3,(H-,39,42,43,44)/t36-,37+/m0/s1
InChIKeyMOOVXYQLXUAUJU-PQQNNWGCSA-N
XLogP9.61
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.03
LogP ≤ 59.61
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-(pentadecanoylamino)octadecyl] 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
[(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-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 52931141) is [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is MOOVXYQLXUAUJU-PQQNNWGCSA-N. The full InChI is InChI=1S/C38H79N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h36-37,41H,6-35H2,1-5H3,(H-,39,42,43,44)/t36-,37+/m0/s1.
What are the key properties of [(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R)-3-hydroxy-2-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 691.03 g/mol, XLogP of 9.61, 36 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-(pentadecanoylamino)octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 52931141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).