SCS-C001749
(2S,3R)-2-(hexadecanoylamino)-4-octadecane-l,3-diol
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
Bugula neritina
(marine bryozoan)
Kingdom
Metazoa
Phylum
Bryozoa
Class
Gymnolaemata
Order
Cheilostomatida
Family
Bugulidae
Genus
Bugula
Species
Bugula neritina
Daya Bay
DOI:
10.3390/md12041987
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
273.4 Da
Threshold ≤ 500
ALogP
2.38
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H31NO3
Molecular Weight:
273.4170 Da
SMILES:
CCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCC
InChIKey:
JMLQCJSRETUOGB-UONOGXRCSA-N
InChI:
InChI=1S/C15H31NO3/c1-3-5-7-9-11-15(19)16-13(12-17)14(18)10-8-6-4-2/h13-14,17-18H,3-12H2,1-2H3,(H,16,19)/t13-,14+/m0/s1
Calculated Properties
ALogP:
2.375 lipophilicity
TPSA:
69.56 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
12
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.9333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001749
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.