SCS-C003970
iodolactone
Pathway: Fatty acids
Superclass: Fatty esters
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
Laurencia dendroidea
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia dendroidea
Xisha Islands
DOI:
10.1039/a804469d
· Natural Product Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
550.6 Da
Threshold ≤ 500
ALogP
8.08
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C26H47IO4
Molecular Weight:
550.5620 Da
SMILES:
CCCCCCCCCCCCCCCCCC(=O)OCCC1(I)CC(=O)OC(C)C1
InChIKey:
LMSPPEQEFIYFJP-UHFFFAOYSA-N
InChI:
InChI=1S/C26H47IO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)30-20-19-26(27)21-23(2)31-25(29)22-26/h23H,3-22H2,1-2H3
Calculated Properties
ALogP:
8.081 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
19
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.9231 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003970
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.