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Bardoxolone methyl-[13C2,d3,15N]

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General Information
Catalog: BLP-003391
Molecular Formula: C30[13C]2H40D3[15N]O4
Molecular Weight: 511.69

Chemical Structure

Description	Bardoxolone methyl-[13C2,d3,15N] is a labelled Bardoxolone methyl. Bardoxolone methyl (also known as ''RTA 402'' and ''CDDO-methyl ester'') is an orally-available first-in-class synthetic triterpenoid belonging to the antioxidant inflammation modulator (AIM) class. It is the most potent known inducer of the Nrf2 pathway to enter clinical development and works to suppress both oxidative stress and inflammation.
Synonyms	(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-tert-butyl 11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate 13C2-d3-15N
IUPAC Name	trideuterio(1-13C)methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-((15N)azanylidyne(1-13C)methyl)-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
Related CAS	218600-53-4 (unlabelled)
Canonical SMILES	CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C
InChI	InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1/i8+1D3,18+1,33+1
InChI Key	WPTTVJLTNAWYAO-QJEBEUOSSA-N
Purity	> 98%