(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide

C56H111NO4 — CID 138252276

IUPAC(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C56H111NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-55(60)57-53(52-58)56(61)54(59)50-48-46-44-42-40-16-14-12-10-8-6-4-2/h25-26,53-54,56,58-59,61H,3-24,27-52H2,1-2H3,(H,57,60)/b26-25-
InChIKeyRHRSGDQBLAFSPT-QPLCGJKRSA-N
MW862.51 g/mol
LogP17.12
Rot. Bonds52

About (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide

(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide (PubChem CID 138252276) has the molecular formula C56H111NO4 and a molecular weight of 862.51 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide
PubChem CID138252276
Molecular FormulaC56H111NO4
Molecular Weight862.51 g/mol
Exact Mass861.85
IUPAC Name(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide
SMILESCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C56H111NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-55(60)57-53(52-58)56(61)54(59)50-48-46-44-42-40-16-14-12-10-8-6-4-2/h25-26,53-54,56,58-59,61H,3-24,27-52H2,1-2H3,(H,57,60)/b26-25-
InChIKeyRHRSGDQBLAFSPT-QPLCGJKRSA-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'}

Analyze (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide 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

(Z)-N-(1,3,4-trihydroxynonadecan-2-yl)heptacos-12-enamide
CID 138303353
(Z)-N-(1,3,4-trihydroxytetradecan-2-yl)henicos-9-enamide
CID 138160180
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)icos-11-enamide
CID 138225246
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)pentadec-9-enamide
CID 138151722
(Z)-N-(1,3,4-trihydroxyhexadecan-2-yl)dotriacont-17-enamide
CID 138135319
(Z)-N-(1,3,4-trihydroxyheptacosan-2-yl)octatriacont-21-enamide
CID 138188962
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octacos-13-enamide
CID 138197726
(Z)-N-(1,3,4-trihydroxytetracosan-2-yl)octatriacont-21-enamide
CID 138256782
(Z)-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
CID 138246326
(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)hexadec-7-enamide
CID 138220018
(Z)-N-(1,3,4-trihydroxyicosan-2-yl)hexadec-7-enamide
CID 138291642
(Z)-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
CID 138131514

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide (CID 138252276) is (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide is CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide?
The InChIKey is RHRSGDQBLAFSPT-QPLCGJKRSA-N. The full InChI is InChI=1S/C56H111NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-55(60)57-53(52-58)56(61)54(59)50-48-46-44-42-40-16-14-12-10-8-6-4-2/h25-26,53-54,56,58-59,61H,3-24,27-52H2,1-2H3,(H,57,60)/b26-25-.
What are the key properties of (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide?
(Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide 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 (Z)-N-(1,3,4-trihydroxyoctadecan-2-yl)octatriacont-21-enamide is sourced from PubChem (CID 138252276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).