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Bardoxolone methyl

Catalog Number ACM218600534
CAS 218600-53-4
Structure {[CurrentData.Name]}
IUPAC Name 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
Synonyms Bardoxolone methyl;CDDO-Me;CDDO methyl ester;218600-53-4;RTA 402;NSC 713200;NSC713200;RTA-402;RTA402;UNII-CEG1Q6OGU1;CEG1Q6OGU1;NSC-713200;bardoxolone-methyl;(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-methyl 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;CDDO-Methyl ester;methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate;NCGC00186460-01;TP-155;Bardoxolone (methyl);Bardoxolone methyl ester;CDDO-Me, 2;Bardoxolone methyl [USAN];DSSTox_CID_28690;DSSTox_RID_82960;DSSTox_GSID_48764;Bardoxolone methyl RTA 402;cc-371;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;methyl 2-cyano-3,12-dioxoolean-1,9-dien-28-oate;Bardoxolone Methyl (CDDO-Me);GTPL3443;Bardoxolone methyl (JAN/USAN);CHEMBL1762621;DTXSID5048764;SCHEMBL12521530;AOB1215;2-cyano-3,12-dioxoolean-1,9-dien-28-oic acid methyl ester;2-cyano-3,12-dioxooleana-1,9-dien-28-oic acid methyl ester;BDBM217379;BCP04660;ZINC3982151;Tox21_113229;2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic Acid Methyl Ester;s8078;AKOS025401880;ACN-035790;CCG-269743;CS-0598;DB05983;CDDO Methyl Ester, >=98% (HPLC);AC-26830;CSA:218600-53-4;Bardoxolone methyl;HY-13324;CAS-218600-53-4;D09585;NSC 713200; RTA 402; CDDO Methyl ester;Q4860208;(+)-methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate;(4aS,6aR,6bS,8aR,12aS,14bS)-Methyl 11-cyano-2,2,6a,6b,9,9,12a-he;Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-, methyl ester;RTA-402|||NSC-713200|||CDDO methyl ester|||2-Cyano-3,12-dioxoolean-1,9-dien-28-oic acid methyl ester
Molecular Weight 505.7g/mol
Molecular Formula C32H43NO4
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
InChI Key WPTTVJLTNAWYAO-KPOXMGGZSA-N
Purity 99.72%
Appearance Solid
Storage Powder-20°C, 3 years; 4°C, 2 years; In solvent-80°C, 6 months; -20°C, 1 month.
Complexity 1210
Covalently-Bonded Unit Count 1
EC Number 606-850-4
Exact Mass 505.31920885g/mol
Heavy Atom Count 37
Hydrogen Bond Acceptor Count 5
Monoisotopic Mass 505.31920885g/mol
NSC Number 713200
Rotatable Bond Count 2
Topological Polar Surface Area 84.2Ų
UNII CEG1Q6OGU1
X Log P3 6.7
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