SCS-C004304
ethyl (Z)-docos-5-enoate
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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
Haliclona sp.
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Haplosclerida
Family
Chalinidae
Genus
Haliclona
Species
NA
Weizhou Island
DOI:
10.1080/10286020.2014.985769
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
366.6 Da
Threshold ≤ 500
ALogP
8.15
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H46O2
Molecular Weight:
366.6300 Da
SMILES:
CCCCCCCCCCCCCCCC/C=C\CCCC(=O)OCC
InChIKey:
KERPRAFQPNKNQN-VXPUYCOJSA-N
InChI:
InChI=1S/C24H46O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h19-20H,3-18,21-23H2,1-2H3/b20-19-
Calculated Properties
ALogP:
8.147 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
20
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.8750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004304
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.