NaturAr
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General Characteristics
NatID
17
Common Name
12β-ethoxy-ent-kaur-9(11),16-dien-19-oic_acid
Molecular Formula
C22H32O3
Chemical Class
Prenol lipids > Diterpenoids
Molecular Weight
344.235 g/mol
Other names
Representations
Smiles
C=C1C[C@@]23CC[C@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)C2=C[C@@H](OCC)[C@@H]1C3
Inchi
InChI=1S/C22H32O3/c1-5-25-16-11-18-20(3)8-6-9-21(4,19(23)24)17(20)7-10-22(18)12-14(2)15(16)13-22/h11,15-17H,2,5-10,12-13H2,1,3-4H3,(H,23,24)/t15-,16-,17-,20-,21-,22-/m1/s1
Inchi Key
SEBSSAWZGCYWIL-HCWNLPEPSA-N
3D Structure
Download
Calculated Properties
clogP
4.98
TPSA
46.53
HBD
1
HBA
2
Rotatable Bonds
3
Aromatic Rings
0
Heavy Atoms
25
Aromatic Carbocycles
0
Aromatic Heterocycles
0
Number of NO
3
Experiments
Source
Semisynthetic?
Confidence level
References
Aldama tucumanensis
No
High
Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6