N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide

C57H113NO4 — CID 138311240

IUPACN-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-56(61)58-54(53-59)57(62)55(60)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,54-55,57,59-60,62H,3-42,44,46-53H2,1-2H3,(H,58,61)/b45-43+
InChIKeyZCCWKGCOHXXCOZ-SKKHQMBASA-N
MW876.53 g/mol
LogP17.51
Rot. Bonds53

About N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide

N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide (PubChem CID 138311240) has the molecular formula C57H113NO4 and a molecular weight of 876.53 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
PubChem CID138311240
Molecular FormulaC57H113NO4
Molecular Weight876.53 g/mol
Exact Mass875.87
IUPAC NameN-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide
SMILESCCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-56(61)58-54(53-59)57(62)55(60)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,54-55,57,59-60,62H,3-42,44,46-53H2,1-2H3,(H,58,61)/b45-43+
InChIKeyZCCWKGCOHXXCOZ-SKKHQMBASA-N
XLogP17.51
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds53
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.53
LogP ≤ 517.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1,3,4-trihydroxynonadec-8-en-2-yl]hexatriacontanamide
CID 138310462
N-[(E)-1,3,4-trihydroxyhenicos-8-en-2-yl]tritriacontanamide
CID 138291467
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]pentacosanamide
CID 138261847
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
CID 138266125
(Z)-N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]dotriacont-17-enamide
CID 138227037
(Z)-N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]icos-11-enamide
CID 138288194
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]heptacosanamide
CID 138181626
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]heptadecanamide
CID 138140733
(Z)-N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]hexacos-11-enamide
CID 138211500
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octatriacontanamide
CID 138126219
(Z)-N-[(E)-1,3,4-trihydroxyhexadec-8-en-2-yl]triacont-15-enamide
CID 138143874
(Z)-N-[(E)-1,3,4-trihydroxypentacos-8-en-2-yl]henicos-9-enamide
CID 138121617

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide (CID 138311240) is N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide is CCCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide?
The InChIKey is ZCCWKGCOHXXCOZ-SKKHQMBASA-N. The full InChI is InChI=1S/C57H113NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-38-40-42-44-46-48-50-52-56(61)58-54(53-59)57(62)55(60)51-49-47-45-43-41-39-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,45,54-55,57,59-60,62H,3-42,44,46-53H2,1-2H3,(H,58,61)/b45-43+.
What are the key properties of N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide?
N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide has a molecular weight of 876.53 g/mol, XLogP of 17.51, 53 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3,4-trihydroxynonacos-8-en-2-yl]octacosanamide is sourced from PubChem (CID 138311240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).