SCS-C002524
N-hexadecanoyl-2-amino-1,3,4-eicosanetriol
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Ceramides
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Melitodes squarnata
(Melitodes squarnata)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Melitodes
Species
Melitodes squarnata
South China Sea
· Sanya,Hainan,South China Sea
Chemical Constituents of South China Sea Gorgonian Melitodes squarnata Nutting.
Drug-likeness (Lipinski Ro5)
Molecular Weight
583.6 Da
Threshold ≤ 500
ALogP
9.54
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H73NO4
Molecular Weight:
583.5600 Da
SMILES:
CCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC
InChIKey:
PDRMZAIPYFJROJ-UHFFFAOYSA-N
InChI:
InChI=1S/C36H73NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-34(39)36(41)33(32-38)37-35(40)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h33-34,36,38-39,41H,3-32H2,1-2H3,(H,37,40)
Calculated Properties
ALogP:
9.538 lipophilicity
TPSA:
89.79 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
33
Ring Count:
0
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.9722 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002524
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.