SCS-C004238
actisonitrile
Pathway: Fatty acids
Superclass: Fatty esters
Class: Wax monoesters
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
Actinocyclus papillatus
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Actinocyclidae
Genus
Actinocyclus
Species
Actinocyclus papillatus
Weizhou Island
DOI:
10.1021/ol200377w
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
367.6 Da
Threshold ≤ 500
ALogP
6.34
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H41NO3
Molecular Weight:
367.5740 Da
SMILES:
[C-]#[N+][C@H](COCCCCCCCCCCCCCCCC)COC(C)=O
InChIKey:
IWTXQDVXABDUNT-JOCHJYFZSA-N
InChI:
InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-22(23-3)20-26-21(2)24/h22H,4-20H2,1-2H3/t22-/m1/s1
Calculated Properties
ALogP:
6.335 lipophilicity
TPSA:
39.89 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
19
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.9091 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004238
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty esters
NPClassifier Class:
Wax monoesters
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.