Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate
methyl 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
Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate
methyl 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: 53315588
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: 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)CSynonyms(16)
methyl CNDDORefChem:925652DTXCID40210323DTXSID90861506Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oateC32H43NO4MFCD11983137CHEMBL1984993Bardoxolone Methyl (RTA 402)s8078SB23234LS-15334DB-066645SW220004-12-Cyano-3,12-dioxo-oleana-1,9(11)-dien-28-oic acid methyl ester
Data from PubChem (NCBI)
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Molecular Structure
Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate
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Drug Network
Trials and conditions connected to Methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate
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