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Bardoxolone

Catalog Number ACM218600443
CAS 218600-44-3
Structure {[CurrentData.Name]}
IUPAC Name (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
Synonyms Bardoxolone;CDDO;218600-44-3;RTA 401;RTA-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 acid;2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid;UNII-7HT68L8941;7HT68L8941;C31H41NO4;(4AS,6AR,6BS,8AR,12AS,14AR,14BS)-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-CARBOXYLIC ACID;(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-hexadecahydropicene-4a(2H)-carboxylic acid;NSC711193;bardoxolone RTA 401;Bardoxolone (USAN/INN);Bardoxolone [USAN:INN];cc-370;SCHEMBL954253;GTPL2717;CDDO(Bardoxolone; RTA 401);CHEMBL1093059;2-cyano-3,9-dien-28-oic acid;BCP04662;EX-A1731;ZINC6019135;3470AH;BDBM50096348;s6647;AKOS032960362;ACN-037514;BCP9000379;CS-0728;DB12651;NSC-711193;AC-29872;HY-14909;BCP0726000037;A3220;D09584;W-5354;J-509189;Q27074871;Oleana-1,9(11)-dien-28-oic acid, 2-cyano-3,12-dioxo-;(+)-2-Cyano-3,12-dioxooleana-1,9(11)-dien-28-oic acid
Molecular Weight 491.7g/mol
Molecular Formula C31H41NO4
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)O)C
InChI InChI=1S/C31H41NO4/c1-26(2)10-12-31(25(35)36)13-11-30(7)23(19(31)16-26)20(33)14-22-28(5)15-18(17-32)24(34)27(3,4)21(28)8-9-29(22,30)6/h14-15,19,21,23H,8-13,16H2,1-7H3,(H,35,36)/t19-,21-,23-,28-,29+,30+,31-/m0/s1
InChI Key TXGZJQLMVSIZEI-UQMAOPSPSA-N
Complexity 1200
Covalently-Bonded Unit Count 1
Exact Mass 491.30355879g/mol
Heavy Atom Count 36
Hydrogen Bond Acceptor Count 5
Monoisotopic Mass 491.30355879g/mol
NSC Number 711193
Rotatable Bond Count 1
Topological Polar Surface Area 95.2Ų
UNII 7HT68L8941
X Log P3 6.4
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