[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C40H81N2O7P — CID 70679187

IUPAC[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C40H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-39(44)40(45)41-37(35-49-50(46,47)48-34-33-42(4,5)6)38(43)31-28-25-22-20-17-18-21-24-27-30-36(2)3/h28,31,36-39,43-44H,7-27,29-30,32-35H2,1-6H3,(H-,41,45,46,47)/b31-28+/t37-,38+,39?/m0/s1
InChIKeyLPSAVWCDKGBKCC-JORKQJRBSA-N
MW733.07 g/mol
LogP9.00
Rot. Bonds36

About [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679187) has the molecular formula C40H81N2O7P and a molecular weight of 733.07 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679187
Molecular FormulaC40H81N2O7P
Molecular Weight733.07 g/mol
Exact Mass732.58
IUPAC Name[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C40H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-39(44)40(45)41-37(35-49-50(46,47)48-34-33-42(4,5)6)38(43)31-28-25-22-20-17-18-21-24-27-30-36(2)3/h28,31,36-39,43-44H,7-27,29-30,32-35H2,1-6H3,(H-,41,45,46,47)/b31-28+/t37-,38+,39?/m0/s1
InChIKeyLPSAVWCDKGBKCC-JORKQJRBSA-N
XLogP9.00
TPSA128.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.07
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhenicosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679175
[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679245
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679248
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(2-hydroxypentacosanoylamino)-15-methylhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 70679113
[(E,2S,3R)-3-hydroxy-15-methyl-2-(tricosanoylamino)hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 70679155
[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134748113
[(E)-3-hydroxy-2-(tridecanoylamino)tricos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138255181
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931229
[(E)-3-hydroxy-2-(nonadecanoylamino)heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138308516
[(E)-3-hydroxy-2-(pentatriacontanoylamino)heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138244020
[(E)-3-hydroxy-2-(nonadecanoylamino)tetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138248597
[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931227

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679187) is [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C.
What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LPSAVWCDKGBKCC-JORKQJRBSA-N. The full InChI is InChI=1S/C40H81N2O7P/c1-7-8-9-10-11-12-13-14-15-16-19-23-26-29-32-39(44)40(45)41-37(35-49-50(46,47)48-34-33-42(4,5)6)38(43)31-28-25-22-20-17-18-21-24-27-30-36(2)3/h28,31,36-39,43-44H,7-27,29-30,32-35H2,1-6H3,(H-,41,45,46,47)/b31-28+/t37-,38+,39?/m0/s1.
What are the key properties of [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 733.07 g/mol, XLogP of 9.00, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctadecanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).