SCS-C002663
11-methyl-11-hydroxyldodecanoic acid amide
Pathway: Fatty acids
Superclass: Fatty amides
Class: Primary amides
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus fumigatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus fumigatus
Dongzhaigang
DOI:
10.3390/md15120381
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
229.4 Da
Threshold ≤ 500
ALogP
2.75
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H27NO2
Molecular Weight:
229.3640 Da
SMILES:
CC(C)(O)CCCCCCCCCC(N)=O
InChIKey:
ZVJUMMBZQZQUAS-UHFFFAOYSA-N
InChI:
InChI=1S/C13H27NO2/c1-13(2,16)11-9-7-5-3-4-6-8-10-12(14)15/h16H,3-11H2,1-2H3,(H2,14,15)
Calculated Properties
ALogP:
2.753 lipophilicity
TPSA:
63.32 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
10
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.9231 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002663
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty amides
NPClassifier Class:
Primary amides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.