Bardoxolone Methyl
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
Molecular Identity
Bardoxolone Methyl
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate
PubChem CID: 400769
Bardoxolone methyl is a member of cyclohexenones.
2D Structure
Properties
C32H43NO4
Molecular Formula
505.70
Molecular Weight
g/mol
505.3192
Exact Mass
Da
6.7
XLogP
Above Lipinski threshold
84.2
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
5
H-Bond Acceptors
1210
Complexity
SMILES
Canonical SMILES
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)CIsomeric SMILES
SMILES: C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OCSynonyms(20)
Bardoxolone methyl218600-53-4CDDO-MeCDDO methyl esterCDDO-Methyl esterRTA 402RTA402RTA-402NSC 713200NSC713200CEG1Q6OGU1methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylateBardoxolone methyl esterDTXSID5048764NSC-713200
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Bardoxolone Methyl
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