[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H87N2O6P — CID 164508612

IUPAC[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCC
InChIInChI=1S/C52H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-35-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,29-30,32-33,35-38,43,45,50-51,55H,6-7,9,11-13,15,17-19,22,25,28,31,34,39-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b10-8-,16-14-,21-20-,24-23-,27-26-,30-29-,33-32-,37-35+,38-36-,45-43+
InChIKeyZWFVBMXIODBTHZ-XXXCWJIGSA-N
MW867.25 g/mol
LogP12.83
Rot. Bonds40

About [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164508612) has the molecular formula C52H87N2O6P and a molecular weight of 867.25 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164508612
Molecular FormulaC52H87N2O6P
Molecular Weight867.25 g/mol
Exact Mass866.63
IUPAC Name[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCC
InChIInChI=1S/C52H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-35-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,29-30,32-33,35-38,43,45,50-51,55H,6-7,9,11-13,15,17-19,22,25,28,31,34,39-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b10-8-,16-14-,21-20-,24-23-,27-26-,30-29-,33-32-,37-35+,38-36-,45-43+
InChIKeyZWFVBMXIODBTHZ-XXXCWJIGSA-N
XLogP12.83
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.25
LogP ≤ 512.83
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 [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138203966
[(4E,8E,12E)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-hydroxyhentriaconta-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164509994
[(4E,8E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138215469
[(4E,8E)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]icosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164500283
[(4E,8E)-3-hydroxy-2-[[(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoyl]amino]heptatriaconta-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164506618
[(4E,8E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164500207
[(E,2S,3R)-3-hydroxy-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165415662
[(E)-3-hydroxy-2-[[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]amino]dec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164510121
[(E)-3-hydroxy-2-[[(32Z,35Z,38Z,41Z)-tetratetraconta-32,35,38,41-tetraenoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164508811
[(E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]hexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502934
[(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138230238
[(E)-2-[[(17Z,20Z,23Z,26Z,29Z)-dotriaconta-17,20,23,26,29-pentaenoyl]amino]-3-hydroxyhentriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502914

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164508612) is [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCC.
What is the InChIKey of [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZWFVBMXIODBTHZ-XXXCWJIGSA-N. The full InChI is InChI=1S/C52H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-35-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-27,29-30,32-33,35-38,43,45,50-51,55H,6-7,9,11-13,15,17-19,22,25,28,31,34,39-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b10-8-,16-14-,21-20-,24-23-,27-26-,30-29-,33-32-,37-35+,38-36-,45-43+.
What are the key properties of [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 867.25 g/mol, XLogP of 12.83, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E)-3-hydroxy-2-[[(6Z,9Z,12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-6,9,12,15,18,21,24,27-octaenoyl]amino]heptadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164508612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).