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Chemical structure of Bakkenolide B

GC62860

Bakkenolide B

Also known as [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (Z)-2-methylbut-2-enoate

Bakkenolide B is isolated from petasites japonicas leaves and has?anti-allergic and anti-inflammatory effects

ChemicalCAS18455-98-6MW390.47FormulaC22H30O6
CAS number
18455-98-6
Molecular weight
390.47
Formula
C22H30O6
InChIKey
AVAGQVZSHJYDED-RRIKAWJQSA-N
Catalogue number
GC62860
Brand
GLPBIO
Computed properties PubChem CID 11165211 · XLogP 3.3 · TPSA 78.9 Ų · H-bond donors 0
XLogP
3.3
TPSA
78.9 Ų
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
5
Heavy atoms
28

SMILES C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@H]1[C@H]([C@@]3(C2)C(=C)COC3=O)OC(=O)C)C)C

Computed descriptors from PubChem (CID 11165211), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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