SCS-C004271
(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
Weizhou Island
DOI:
10.1002/hlca.200900357
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
331.5 Da
Threshold ≤ 500
ALogP
5.87
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H37NO
Molecular Weight:
331.5440 Da
SMILES:
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)CCN(CC)CC
InChIKey:
GVZKQHNBCPTDAJ-ZKWNWVNESA-N
InChI:
InChI=1S/C22H37NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)20-21-23(5-2)6-3/h7-8,10-11,13-14,16-17H,4-6,9,12,15,18-21H2,1-3H3/b8-7-,11-10-,14-13-,17-16-
Calculated Properties
ALogP:
5.873 lipophilicity
TPSA:
20.31 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
15
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5909 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004271
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.