Chem
J-GLOBAL ID：200907018136679801   Nikkaji number：J1.214.645K

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

2-シアノ-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： C32H45NO3
Molecular formula furigana： C32-H45-N-O3
Molecular weight： 491.716
InChI： InChI=1S/C32H45NO3/c1-27(2)13-15-32(26(35)36-8)16-14-30(6)21(22(32)18-27)9-10-24-29(5)17-20(19-33)25(34)28(3,4)23(29)11-12-31(24,30)7/h9,17,22-24H,10-16,18H2,1-8H3/t22-,23-,24+,29-,30+,31+,32-/m0/s1
InChI key： PKEIKGCWFSUYLM-QROXQBBHSA-N
SMILES： COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Systematic name  (4)：
  • 2-シアノ-3-オキソオレアナ-1,12-ジエン-28-酸メチル
  • 2-シアノ-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-シアノ-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-cyano-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-Cyano-3-oxooleana-1,12-diene-28-oic acid methyl ester
  • 2-Cyano-3-oxo-5α-oleana-1,12-diene-28-oic acid methyl ester
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