[(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H97N2O6P — CID 134767478

IUPAC[(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h32,34,40,42,47-48,52H,6-31,33,35-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b34-32+,42-40+/t47-,48+/m0/s1
InChIKeySPCYSRNERQUGKU-QCOZYWEMSA-N
MW841.30 g/mol
LogP13.46
Rot. Bonds45

About [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134767478) has the molecular formula C49H97N2O6P and a molecular weight of 841.30 g/mol. Its IUPAC name is [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134767478
Molecular FormulaC49H97N2O6P
Molecular Weight841.30 g/mol
Exact Mass840.71
IUPAC Name[(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h32,34,40,42,47-48,52H,6-31,33,35-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b34-32+,42-40+/t47-,48+/m0/s1
InChIKeySPCYSRNERQUGKU-QCOZYWEMSA-N
XLogP13.46
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.30
LogP ≤ 513.46
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 [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(4E,8E)-2-(hexacosanoylamino)-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138289241
[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138168757
[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241362
[(4E,8E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138246208
[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285261
[(4E,8E,12E)-3-hydroxy-2-(tetracontanoylamino)docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138164882
[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138124626
[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)tetracosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138249897
[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)hexacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208257
[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138307029
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138295081
[(2S,3R,4E,8E)-2-(henicosanoylamino)-3-hydroxytetradeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760708

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134767478) is [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C/CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SPCYSRNERQUGKU-QCOZYWEMSA-N. The full InChI is InChI=1S/C49H97N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h32,34,40,42,47-48,52H,6-31,33,35-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b34-32+,42-40+/t47-,48+/m0/s1.
What are the key properties of [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 841.30 g/mol, XLogP of 13.46, 45 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4E,8E)-2-(hexacosanoylamino)-3-hydroxyoctadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134767478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).