SCS-C003737
N-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]formamide
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Farnesane sesquiterpenoids
Chemical Structure
![Structure of N-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]formamide](/scsmarinenp/static/images/structures/SCS-C003737.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
Axinyssa sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Suberitida
Family
Halichondriidae
Genus
Axinyssa
Species
NA
Sanya
DOI:
10.1002/hlca.200890168
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
249.4 Da
Threshold ≤ 500
ALogP
4.15
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H27NO
Molecular Weight:
249.3980 Da
SMILES:
CC(C)=CCC/C(C)=C/CC/C(C)=C\CNC=O
InChIKey:
PDBXISFZFHLDEE-VGJYFWKZSA-N
InChI:
InChI=1S/C16H27NO/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-17-13-18/h7,9,11,13H,5-6,8,10,12H2,1-4H3,(H,17,18)/b15-9+,16-11-
Calculated Properties
ALogP:
4.152 lipophilicity
TPSA:
29.10 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
9
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003737
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Farnesane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.