Chem
J-GLOBAL ID:200907050706207845   Nikkaji number:J1.214.641H

2-Bromo-3-oxooleana-1,12-diene-28-oic acid methyl ester

2-ブロモ-3-オキソオレアナ-1,12-ジエン-28-酸メチル
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: C31H45BrO3
Molecular formula furigana: C31-H45-BR-O3
Molecular weight: 545.602
InChI: InChI=1S/C31H45BrO3/c1-26(2)13-15-31(25(34)35-8)16-14-29(6)19(20(31)17-26)9-10-23-28(5)18-21(32)24(33)27(3,4)22(28)11-12-30(23,29)7/h9,18,20,22-23H,10-17H2,1-8H3/t20-,22-,23+,28-,29+,30+,31-/m0/s1
InChI key: KANFXXWQLKBBFH-CFZUYSGLSA-N
SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(Br)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Systematic name  (4):
  • 2-ブロモ-3-オキソオレアナ-1,12-ジエン-28-酸メチル
  • 2-ブロモ-3-オキソ-5α-オレアナ-1,12-ジエン-28-酸メチル
  • メチル (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-11-ブロモ-2,2,6a,6b,9,9,12a-ヘプタメチル-10-オキソ-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-オクタデカヒドロピセン-4a-カルボキシラート
  • methyl (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-11-bromo-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,12b,13,14b-octadecahydropicene-4a-carboxylate
Other name (2):
  • 2-Bromo-3-oxooleana-1,12-diene-28-oic acid methyl ester
  • 2-Bromo-3-oxo-5α-oleana-1,12-diene-28-oic acid methyl ester
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