[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H103N2O6P — CID 138121674

IUPAC[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h27-28,49-50,54H,6-26,29-48H2,1-5H3,(H-,52,55,56,57)/b28-27-
InChIKeyASLNHEFBDHVCER-DQSJHHFOSA-N
MW871.37 g/mol
LogP14.46
Rot. Bonds48

About [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138121674) has the molecular formula C51H103N2O6P and a molecular weight of 871.37 g/mol. Its IUPAC name is [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138121674
Molecular FormulaC51H103N2O6P
Molecular Weight871.37 g/mol
Exact Mass870.76
IUPAC Name[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C51H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h27-28,49-50,54H,6-26,29-48H2,1-5H3,(H-,52,55,56,57)/b28-27-
InChIKeyASLNHEFBDHVCER-DQSJHHFOSA-N
XLogP14.46
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.37
LogP ≤ 514.46
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 [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218151
[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytriacontyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138223472
[3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]octacosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138280183
[(E,2S,3R)-3-hydroxy-2-(tricosanoylamino)tetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750202
[(2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyoctadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53481362
[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxytetradec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134764456
[3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164505201
[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)pentadec-8-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134761645

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138121674) is [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ASLNHEFBDHVCER-DQSJHHFOSA-N. The full InChI is InChI=1S/C51H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-45-51(55)52-49(48-59-60(56,57)58-47-46-53(3,4)5)50(54)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h27-28,49-50,54H,6-26,29-48H2,1-5H3,(H-,52,55,56,57)/b28-27-.
What are the key properties of [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 871.37 g/mol, XLogP of 14.46, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]henicosyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138121674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).