N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide

C56H111NO4 — CID 138266125

IUPACN-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-55(60)57-53(52-58)56(61)54(59)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h42,44,53-54,56,58-59,61H,3-41,43,45-52H2,1-2H3,(H,57,60)/b44-42+
InChIKeySYAWKEATQGECHK-SJPSBLAZSA-N
MW862.51 g/mol
LogP17.12
Rot. Bonds52

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

N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide (PubChem CID 138266125) has the molecular formula C56H111NO4 and a molecular weight of 862.51 g/mol. Its IUPAC name is N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide.

Molecular Properties

Compound NameN-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
PubChem CID138266125
Molecular FormulaC56H111NO4
Molecular Weight862.51 g/mol
Exact Mass861.85
IUPAC NameN-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide
SMILESCCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-55(60)57-53(52-58)56(61)54(59)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h42,44,53-54,56,58-59,61H,3-41,43,45-52H2,1-2H3,(H,57,60)/b44-42+
InChIKeySYAWKEATQGECHK-SJPSBLAZSA-N
XLogP17.12
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds52
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.51
LogP ≤ 517.12
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-trihydroxynonacos-8-en-2-yl]octacosanamide
CID 138311240
(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-trihydroxyheptacos-8-en-2-yl]nonacosanamide?
The IUPAC name of N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide (CID 138266125) is N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide.
What is the SMILES notation for N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide?
The canonical SMILES for N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide is CCCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide?
The InChIKey is SYAWKEATQGECHK-SJPSBLAZSA-N. The full InChI is InChI=1S/C56H111NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-55(60)57-53(52-58)56(61)54(59)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h42,44,53-54,56,58-59,61H,3-41,43,45-52H2,1-2H3,(H,57,60)/b44-42+.
What are the key properties of N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide?
N-[(E)-1,3,4-trihydroxyheptacos-8-en-2-yl]nonacosanamide has a molecular weight of 862.51 g/mol, XLogP of 17.12, 52 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-trihydroxyheptacos-8-en-2-yl]nonacosanamide is sourced from PubChem (CID 138266125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).