SCS-C008408
Pentacosanoic acid (2-hydroxy-1-hydroxymethylheptadec-3-enyl)-amide
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
Mycale parishii
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Poecilosclerida
Family
Mycalidae
Genus
Mycale
Species
Mycale parishii
South China Sea
Drug-likeness (Lipinski Ro5)
Molecular Weight
664.2 Da
Threshold ≤ 500
ALogP
13.07
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:
C43H85NO3
Molecular Weight:
664.1570 Da
SMILES:
CCCCCCCCCCCCC/C=C/C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIKey:
QHPYSHVSWAOLHS-BSKJHSHCSA-N
InChI:
InChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+
Calculated Properties
ALogP:
13.074 lipophilicity
TPSA:
69.56 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
39
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.9302 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008408
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.