[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H115N2O6P — CID 138147571

IUPAC[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C58H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h28-29,49,51,56-57,61H,6-27,30-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b29-28-,51-49+
InChIKeyDUKDVSSURCDNHO-TXUIKAITSA-N
MW967.54 g/mol
LogP16.97
Rot. Bonds54

About [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138147571) has the molecular formula C58H115N2O6P and a molecular weight of 967.54 g/mol. Its IUPAC name is [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138147571
Molecular FormulaC58H115N2O6P
Molecular Weight967.54 g/mol
Exact Mass966.85
IUPAC Name[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC
InChIInChI=1S/C58H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h28-29,49,51,56-57,61H,6-27,30-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b29-28-,51-49+
InChIKeyDUKDVSSURCDNHO-TXUIKAITSA-N
XLogP16.97
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.54
LogP ≤ 516.97
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)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138198803
[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxypentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138154587
[(E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218584
[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138118329
[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138308778
[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138180667
[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138116596
[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138119867
[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138143658
[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152571
[(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931177
[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138259862

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138147571) is [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is DUKDVSSURCDNHO-TXUIKAITSA-N. The full InChI is InChI=1S/C58H115N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-58(62)59-56(55-66-67(63,64)65-54-53-60(3,4)5)57(61)51-49-47-45-43-41-39-37-23-21-19-17-15-13-11-9-7-2/h28-29,49,51,56-57,61H,6-27,30-48,50,52-55H2,1-5H3,(H-,59,62,63,64)/b29-28-,51-49+.
What are the key properties of [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 967.54 g/mol, XLogP of 16.97, 54 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138147571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).