SCS-C003338
N-[1-methyl-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]cyclohexyl]formamide
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Serrulatane and Biflorane diterpenoids
Chemical Structure
![Structure of N-[1-methyl-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]cyclohexyl]formamide](/scsmarinenp/static/images/structures/SCS-C003338.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
Lingshui
DOI:
10.1002/hlca.200900261
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
265.4 Da
Threshold ≤ 500
ALogP
3.05
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H27NO2
Molecular Weight:
265.3970 Da
SMILES:
CC(C)/C=C/[C@H]1O[C@]1(C)[C@H]1CC[C@](C)(NC=O)CC1
InChIKey:
CJVHVFJLELPPSK-PKZVNOGPSA-N
InChI:
InChI=1S/C16H27NO2/c1-12(2)5-6-14-16(4,19-14)13-7-9-15(3,10-8-13)17-11-18/h5-6,11-14H,7-10H2,1-4H3,(H,17,18)/b6-5+/t13-,14-,15-,16-/m1/s1
Calculated Properties
ALogP:
3.051 lipophilicity
TPSA:
41.63 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.8125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003338
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Serrulatane and Biflorane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.