Chem
J-GLOBAL ID：200907095597084375   Nikkaji number：J152.130F

Toonacilin

トオナシリン
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： C31H38O9
Molecular formula furigana： C31-H38-O9
Molecular weight： 554.636
InChI： InChI=1S/C31H38O9/c1-16-25(29(6)11-9-22(34)28(4,5)21(29)14-24(35)36-8)26(38-17(2)32)27(39-18(3)33)30(7)20(19-10-12-37-15-19)13-23-31(16,30)40-23/h9-12,15,20-21,23,25-27H,1,13-14H2,2-8H3/t20-,21+,23+,25+,26-,27-,29-,30+,31+/m0/s1
InChI key： RRBQYKQIAKFGIS-WXAPZHSCSA-N
SMILES： COC(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)[C@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@]2(C)[C@@H](C[C@H]3O[C@@]23C1=C)c1ccoc1
Systematic name  (3)：
  • (13α,17α)-11α,12α-ジアセトキシ-14β,15β:21,23-ジエポキシ-4,4-ジメチル-3-オキソ-6,7-セコ-24-ノル-5β-コラ-1,7,20,22-テトラエン-6-カルボン酸メチル
  • メチル 2-[(1S,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-ビス(アセチルオキシ)-3-(フラン-3-イル)-3a-メチル-7-メチリデン-オクタヒドロインデノ[1,7a-b]オキシレン-6-イル]-2,6,6-トリメチル-5-オキソシクロヘキサ-3-エン-1-イル]アセタート
  • methyl 2-[(1S,2S)-2-[(1aR,3S,3aR,4R,5S,6R,7aS)-4,5-bis(acetyloxy)-3-(furan-3-yl)-3a-methyl-7-methylidene-octahydroindeno[1,7a-b]oxiren-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
Other name (3)：
  • Toonacilin
  • トオナシリン
  • (13α,17α)-11α,12α-Diacetoxy-14β,15β:21,23-diepoxy-4,4-dimethyl-3-oxo-6,7-seco-24-nor-5β-chola-1,7,20,22-tetrene-6-carboxylic acid methyl ester
CAS registry number： 66610-71-7
KEGG COMPOUND： C08785
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