SCS-C002491
N-2-(1,3-dihydroxyoctadecan-4,8-dienyl)-hexadecanamide
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Ceramides
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
Echinogorgia flora
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia flora
Weizhou Island
Marine Drugs, 2013, 32(4), 23-28. DOI: 10.13400/j.cnki.cjmd.2013.04.006.
Drug-likeness (Lipinski Ro5)
Molecular Weight
535.9 Da
Threshold ≤ 500
ALogP
9.34
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C34H65NO3
Molecular Weight:
535.8980 Da
SMILES:
CCCCCCCCC/C=C/CC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC
InChIKey:
GMWIWVUTMCBDSP-ZNPGVSGMSA-N
InChI:
InChI=1S/C34H65NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19,21,27,29,32-33,36-37H,3-18,20,22-26,28,30-31H2,1-2H3,(H,35,38)/b21-19+,29-27+
Calculated Properties
ALogP:
9.339 lipophilicity
TPSA:
69.56 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
29
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8529 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002491
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Ceramides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.