(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide

C69H137NO4 — CID 138132850

IUPAC(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-68(73)70-66(65-71)69(74)67(72)63-61-59-57-55-53-51-49-47-45-43-41-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,66-67,69,71-72,74H,3-31,34-65H2,1-2H3,(H,70,73)/b33-32-
InChIKeyCBBGXHIJYAFTHV-KARKAFJISA-N
MW1044.86 g/mol
LogP22.19
Rot. Bonds65

About (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide

(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide (PubChem CID 138132850) has the molecular formula C69H137NO4 and a molecular weight of 1044.86 g/mol. Its IUPAC name is (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide
PubChem CID138132850
Molecular FormulaC69H137NO4
Molecular Weight1044.86 g/mol
Exact Mass1044.05
IUPAC Name(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C69H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-68(73)70-66(65-71)69(74)67(72)63-61-59-57-55-53-51-49-47-45-43-41-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,66-67,69,71-72,74H,3-31,34-65H2,1-2H3,(H,70,73)/b33-32-
InChIKeyCBBGXHIJYAFTHV-KARKAFJISA-N
XLogP22.19
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds65
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.86
LogP ≤ 522.19
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

(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-trihydroxyoctadecan-2-yl)octatriacont-21-enamide
CID 138252276
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide?
The IUPAC name of (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide (CID 138132850) is (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide.
What is the SMILES notation for (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide?
The canonical SMILES for (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide?
The InChIKey is CBBGXHIJYAFTHV-KARKAFJISA-N. The full InChI is InChI=1S/C69H137NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-68(73)70-66(65-71)69(74)67(72)63-61-59-57-55-53-51-49-47-45-43-41-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,66-67,69,71-72,74H,3-31,34-65H2,1-2H3,(H,70,73)/b33-32-.
What are the key properties of (Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide?
(Z)-N-(1,3,4-trihydroxynonacosan-2-yl)tetracont-21-enamide has a molecular weight of 1044.86 g/mol, XLogP of 22.19, 65 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-trihydroxynonacosan-2-yl)tetracont-21-enamide is sourced from PubChem (CID 138132850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).