SCS-C004957
(E,2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-16-methyloctadecan-2-yl]tricos-4-enamide
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Ceramides
Chemical Structure
![Structure of (E,2R)-2-hydroxy-N-[(2S,3S,4R)-1,3,4-trihydroxy-16-methyloctadecan-2-yl]tricos-4-enamide](/scsmarinenp/static/images/structures/SCS-C004957.png)
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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
Clathria fasciculata
(NA)
Original source name: Clathria (Thalysias) fasciculata
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Poecilosclerida
Family
Microcionidae
Genus
Clathria
Species
Clathria fasciculata
South China Sea
DOI:
10.1039/b305250h
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
682.1 Da
Threshold ≤ 500
ALogP
10.48
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C42H83NO5
Molecular Weight:
682.1280 Da
SMILES:
CCCCCCCCCCCCCCCCCC/C=C/C[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCC(C)CC
InChIKey:
SGPSMEWSOXBZEU-PPEYOJGLSA-N
InChI:
InChI=1S/C42H83NO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-35-40(46)42(48)43-38(36-44)41(47)39(45)34-31-28-25-23-20-21-24-27-30-33-37(3)5-2/h29,32,37-41,44-47H,4-28,30-31,33-36H2,1-3H3,(H,43,48)/b32-29+/t37?,38-,39+,40+,41-/m0/s1
Calculated Properties
ALogP:
10.481 lipophilicity
TPSA:
110.02 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
37
Ring Count:
0
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004957
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.