[(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H83N2O6P — CID 134726350

IUPAC[(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C40H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-17-15-13-11-9-7-2/h38-39,43H,6-37H2,1-5H3,(H-,41,44,45,46)/t38-,39+/m1/s1
InChIKeyDDZSHWRSGNENIJ-RGULYWFUSA-N
MW719.09 g/mol
LogP10.39
Rot. Bonds38

About [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134726350) has the molecular formula C40H83N2O6P and a molecular weight of 719.09 g/mol. Its IUPAC name is [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134726350
Molecular FormulaC40H83N2O6P
Molecular Weight719.09 g/mol
Exact Mass718.60
IUPAC Name[(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC
InChIInChI=1S/C40H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-17-15-13-11-9-7-2/h38-39,43H,6-37H2,1-5H3,(H-,41,44,45,46)/t38-,39+/m1/s1
InChIKeyDDZSHWRSGNENIJ-RGULYWFUSA-N
XLogP10.39
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.09
LogP ≤ 510.39
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 [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134726350) is [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is DDZSHWRSGNENIJ-RGULYWFUSA-N. The full InChI is InChI=1S/C40H83N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-39(43)38(37-48-49(45,46)47-36-35-42(3,4)5)41-40(44)34-32-30-28-26-17-15-13-11-9-7-2/h38-39,43H,6-37H2,1-5H3,(H-,41,44,45,46)/t38-,39+/m1/s1.
What are the key properties of [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 719.09 g/mol, XLogP of 10.39, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-hydroxy-2-(tridecanoylamino)docosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134726350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).