(Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide

C50H99NO5 — CID 138151449

IUPAC(Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(53)49(55)46(45-52)51-50(56)48(54)44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h18,20,46-49,52-55H,3-17,19,21-45H2,1-2H3,(H,51,56)/b20-18-
InChIKeyFGGPGDQUIRZQQY-ZZEZOPTASA-N
MW794.34 g/mol
LogP13.75
Rot. Bonds46

About (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide

(Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide (PubChem CID 138151449) has the molecular formula C50H99NO5 and a molecular weight of 794.34 g/mol. Its IUPAC name is (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide.

Molecular Properties

Compound Name(Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide
PubChem CID138151449
Molecular FormulaC50H99NO5
Molecular Weight794.34 g/mol
Exact Mass793.75
IUPAC Name(Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C50H99NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(53)49(55)46(45-52)51-50(56)48(54)44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h18,20,46-49,52-55H,3-17,19,21-45H2,1-2H3,(H,51,56)/b20-18-
InChIKeyFGGPGDQUIRZQQY-ZZEZOPTASA-N
XLogP13.75
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.34
LogP ≤ 513.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)nonadec-9-enamide
CID 138179224
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)docos-11-enamide
CID 138162729
(2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxytriacont-10-en-2-yl]octadecanamide
CID 162850318
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhenicosan-2-yl)icos-11-enamide
CID 138178236
(Z)-2-hydroxy-N-(1,3,4-trihydroxyoctacosan-2-yl)tetracos-11-enamide
CID 138162650
(Z)-2-hydroxy-N-(1,3,4-trihydroxytetradecan-2-yl)octacos-13-enamide
CID 138194620
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)heptacos-12-enamide
CID 138249739
(Z)-2-hydroxy-N-(1,3,4-trihydroxyhexacosan-2-yl)hentriacont-16-enamide
CID 138232769
(Z)-2-hydroxy-N-(1,3,4-trihydroxypentadecan-2-yl)pentadec-9-enamide
CID 138147669
(Z)-2-hydroxy-N-(1,3,4-trihydroxydocosan-2-yl)tetracos-11-enamide
CID 138151631
(E,2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]tetracos-10-enamide
CID 66561761
(Z)-2-hydroxy-N-(1,3,4-trihydroxyheptadecan-2-yl)tetracos-11-enamide
CID 138118336

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide?
The IUPAC name of (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide (CID 138151449) is (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide.
What is the SMILES notation for (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide?
The canonical SMILES for (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide is CCCCCCCC/C=C\CCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide?
The InChIKey is FGGPGDQUIRZQQY-ZZEZOPTASA-N. The full InChI is InChI=1S/C50H99NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-47(53)49(55)46(45-52)51-50(56)48(54)44-42-40-38-36-34-32-29-20-18-16-14-12-10-8-6-4-2/h18,20,46-49,52-55H,3-17,19,21-45H2,1-2H3,(H,51,56)/b20-18-.
What are the key properties of (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide?
(Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide has a molecular weight of 794.34 g/mol, XLogP of 13.75, 46 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-N-(1,3,4-trihydroxytriacontan-2-yl)icos-11-enamide is sourced from PubChem (CID 138151449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).