SCS-C001197
(6Z,9Z,12Z,15Z)-1-(diethylamino)octadeca-6,9,12,15-tetraen-3-one
Pathway: Fatty acids
Superclass: Fatty amides
Class: N-acyl amines
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
Beibu Gulf
DOI:
10.1002/hlca.200900357
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
333.6 Da
Threshold ≤ 500
ALogP
6.10
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H39NO
Molecular Weight:
333.5600 Da
SMILES:
CCCCCC=CCC=CCC=CCC(=O)CN(CCC)CCC
InChIKey:
JMGYQQDEFVYMDM-UHFFFAOYSA-N
InChI:
InChI=1S/C22H39NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-22(24)21-23(19-5-2)20-6-3/h10-11,13-14,16-17H,4-9,12,15,18-21H2,1-3H3
Calculated Properties
ALogP:
6.097 lipophilicity
TPSA:
20.31 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
16
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001197
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty amides
NPClassifier Class:
N-acyl amines
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.