Bakkenolide Db

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For Research Use Only.

Category

Sesquiterpene

Cat.No.

NP5733

CAS

226711-23-5

Product Name

Bakkenolide Db

Structure

Product Details

Description

Bakkenolide Db is isolated from the roots of Petasites formosanus.

Synonyms

[(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)-3-[(R)-methylsulfinyl]prop-2-enoate

IUPAC Name

[(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)-3-[(R)-methylsulfinyl]prop-2-enoate

Molecular Weight

424.508

Molecular Formula

C21H28O7S

Canonical SMILES

CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=CS(=O)C

InChI

InChI=1S/C21H28O7S/c1-12-6-7-15(28-16(23)8-9-29(5)25)17-18(27-14(3)22)21(11-20(12,17)4)13(2)10-26-19(21)24/h8-9,12,15,17-18H,2,6-7,10-11H2,1,3-5H3/b9-8-/t12-,15-,17+,18+,20+,21+,29+/m0/s1

InChIKey

NOBDIGGORMPBLK-VVLKNSNYSA-N

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