Bardoxolone
(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-carboxylic acid
Molecular Identity
Bardoxolone
(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-carboxylic acid
PubChem CID: 400010
Bardoxolone is a member of cyclohexenones.
2D Structure
Properties
C31H41NO4
Molecular Formula
491.70
Molecular Weight
g/mol
491.3036
Exact Mass
Da
6.4
XLogP
Above Lipinski threshold
95.2
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
1200
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)O)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)OSynonyms(20)
Bardoxolone218600-44-3CDDORTA-401(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-carboxylic acidRTA 4012-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acidBardoxolonaRTA401NSC7111937HT68L8941DTXSID001025273(+)-2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acidOleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-CDDO acid
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Bardoxolone
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