[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate

C57H101N2O6P — CID 164502228

IUPAC[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 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\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H101N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27-28,30-31,33-34,37,39,55-56,60H,6-7,9,11-13,15,17-19,21,23,26,29,32,35-36,38,40-54H2,1-5H3,(H-,58,61,62,63)/b10-8-,16-14-,22-20-,25-24-,28-27-,31-30-,34-33-,39-37-
InChIKeyZJRKULLCKQOCPR-SXVPAALYSA-N
MW941.42 g/mol
LogP15.23
Rot. Bonds47

About [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164502228) has the molecular formula C57H101N2O6P and a molecular weight of 941.42 g/mol. Its IUPAC name is [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164502228
Molecular FormulaC57H101N2O6P
Molecular Weight941.42 g/mol
Exact Mass940.74
IUPAC Name[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 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\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H101N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27-28,30-31,33-34,37,39,55-56,60H,6-7,9,11-13,15,17-19,21,23,26,29,32,35-36,38,40-54H2,1-5H3,(H-,58,61,62,63)/b10-8-,16-14-,22-20-,25-24-,28-27-,31-30-,34-33-,39-37-
InChIKeyZJRKULLCKQOCPR-SXVPAALYSA-N
XLogP15.23
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.42
LogP ≤ 515.23
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 [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[2-[[(24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-24,27,30,33,36,39-hexaenoyl]amino]-3-hydroxytridecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507725
[3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]pentadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138165665
[3-hydroxy-2-[[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164504165
[3-hydroxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]tetratriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164506582
[3-hydroxy-2-[[(21Z,24Z)-octatriaconta-21,24-dienoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138210052
[2-[[(21Z,24Z)-dotriaconta-21,24-dienoyl]amino]-3-hydroxyhentriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164503135
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]nonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134736652
[(2S,3R)-3-hydroxy-2-[[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]amino]heptadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134747170
[(2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134726742
[2-[[(Z)-hexatriacont-21-enoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138134457
[3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]tricosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285237
[(E,2S,3R)-2-(docosanoylamino)-3-hydroxydocos-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732747

Frequently Asked Questions

What is the IUPAC name of [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164502228) is [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 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\CCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZJRKULLCKQOCPR-SXVPAALYSA-N. The full InChI is InChI=1S/C57H101N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-57(61)58-55(54-65-66(62,63)64-53-52-59(3,4)5)56(60)50-48-46-44-42-40-38-36-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27-28,30-31,33-34,37,39,55-56,60H,6-7,9,11-13,15,17-19,21,23,26,29,32,35-36,38,40-54H2,1-5H3,(H-,58,61,62,63)/b10-8-,16-14-,22-20-,25-24-,28-27-,31-30-,34-33-,39-37-.
What are the key properties of [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 941.42 g/mol, XLogP of 15.23, 47 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoyl]amino]-3-hydroxyicosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164502228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).