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

C39H79N2O6P — CID 70679245

IUPAC[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C39H79N2O6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(43)40-37(35-47-48(44,45)46-34-33-41(4,5)6)38(42)31-28-25-22-19-17-18-21-24-27-30-36(2)3/h28,31,36-38,42H,7-27,29-30,32-35H2,1-6H3,(H-,40,43,44,45)/b31-28+/t37-,38+/m0/s1
InChIKeyLFOVKKHRPZRMKL-BZWWISLQSA-N
MW703.04 g/mol
LogP9.63
Rot. Bonds35

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

[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 70679245) has the molecular formula C39H79N2O6P and a molecular weight of 703.04 g/mol. Its IUPAC name is [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID70679245
Molecular FormulaC39H79N2O6P
Molecular Weight703.04 g/mol
Exact Mass702.57
IUPAC Name[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
InChIInChI=1S/C39H79N2O6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(43)40-37(35-47-48(44,45)46-34-33-41(4,5)6)38(42)31-28-25-22-19-17-18-21-24-27-30-36(2)3/h28,31,36-38,42H,7-27,29-30,32-35H2,1-6H3,(H-,40,43,44,45)/b31-28+/t37-,38+/m0/s1
InChIKeyLFOVKKHRPZRMKL-BZWWISLQSA-N
XLogP9.63
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.04
LogP ≤ 59.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(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)-3-hydroxy-2-(tetratriacontanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138311211
[(E)-3-hydroxy-2-(pentadecanoylamino)triacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138220257
[(E)-3-hydroxy-2-(tridecanoylamino)nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208068
[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735913
[(E)-3-hydroxy-2-(pentacosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241222
[(E)-2-(docosanoylamino)-3-hydroxyoctacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138122106
[(E)-3-hydroxy-2-(pentadecanoylamino)pentacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138193245
[(E)-3-hydroxy-2-(tricosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138266111
[(E)-2-(hexadecanoylamino)-3-hydroxydocos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138178301

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 70679245) is [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCC(=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)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LFOVKKHRPZRMKL-BZWWISLQSA-N. The full InChI is InChI=1S/C39H79N2O6P/c1-7-8-9-10-11-12-13-14-15-16-20-23-26-29-32-39(43)40-37(35-47-48(44,45)46-34-33-41(4,5)6)38(42)31-28-25-22-19-17-18-21-24-27-30-36(2)3/h28,31,36-38,42H,7-27,29-30,32-35H2,1-6H3,(H-,40,43,44,45)/b31-28+/t37-,38+/m0/s1.
What are the key properties of [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 703.04 g/mol, XLogP of 9.63, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-(heptadecanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 70679245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).