SCS-C003278
N-[(1R,4aR,7S,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane sesquiterpenoids
Chemical Structure
![Structure of N-[(1R,4aR,7S,8aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide](/scsmarinenp/static/images/structures/SCS-C003278.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
Hainan Island
DOI:
10.1002/hlca.200890168
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
267.4 Da
Threshold ≤ 500
ALogP
2.87
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H29NO2
Molecular Weight:
267.4130 Da
SMILES:
CC(C)(O)[C@H]1CC[C@@]2(C)CCC[C@@](C)(NC=O)[C@@H]2C1
InChIKey:
CSMSTHRRSQLQQJ-SJXGUFTOSA-N
InChI:
InChI=1S/C16H29NO2/c1-14(2,19)12-6-9-15(3)7-5-8-16(4,17-11-18)13(15)10-12/h11-13,19H,5-10H2,1-4H3,(H,17,18)/t12-,13+,15+,16+/m0/s1
Calculated Properties
ALogP:
2.869 lipophilicity
TPSA:
49.33 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.9375 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003278
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.