Chem
J-GLOBAL ID：200907042699661052   Nikkaji number：J1.078.865J

CDDO

CDDO
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C31H41NO4
Molecular formula furigana： C31-H41-N-O4
Molecular weight： 491.672
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
SMILES： CC1(C)CC[C@@]2(CC[C@]3(C)[C@@H]([C@@H]2C1)C(=O)C=C1[C@@]2(C)C=C(C#N)C(=O)C(C)(C)[C@@H]2CC[C@@]31C)C(=O)O
Systematic name  (4)：
  • 2-シアノ-3,12-ジオキソオレアナ-1,9(11)-ジエン-28-酸
  • 3,12-ジオキソ-2-シアノオレアナ-1,9(11)-ジエン-28-酸
  • (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-シアノ-2,2,6a,6b,9,9,12a-ヘプタメチル-10,14-ジオキソ-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-オクタデカヒドロピセン-4a-カルボン酸
  • (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
Other name (6)：
  • 2-Cyano-3,12-dioxooleana-1,9(11)-diene-28-oic acid
  • CDDO
  • TP-225
  • 3,12-Dioxo-2-cyanooleana-1,9(11)-diene-28-oic acid
  • バルドキソロン
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