Chem
J-GLOBAL ID：200907059148850156   Nikkaji number：J680.463B

12-O-Acetylazedarachin A

12-O-アセチルアゼダラキンA
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： C35H46O12
Molecular formula furigana： C35-H46-O12
Molecular weight： 658.741
InChI： InChI=1S/C35H46O12/c1-8-16(2)29(41)46-30-31(5)21-12-22(38)33(7)27(34(21,15-43-30)23(39)13-24(31)44-17(3)36)26(40)28(45-18(4)37)32(6)20(19-9-10-42-14-19)11-25-35(32,33)47-25/h9-10,14,16,20-25,27-28,30,38-39H,8,11-13,15H2,1-7H3/t16?,20-,21-,22+,23-,24+,25+,27-,28-,30-,31+,32+,33+,34+,35+/m0/s1
InChI key： BHOJESWIVMSURC-AVFGAGMJSA-N
SMILES： CCC(C)C(=O)O[C@@H]1OC[C@]23[C@@H](O)C[C@@H](OC(=O)C)[C@@]1(C)[C@@H]2C[C@@H](O)[C@]1(C)[C@@H]3C(=O)[C@H](OC(=O)C)[C@@]2(C)[C@@H](C[C@H]3O[C@@]123)c1ccoc1
Systematic name  (4)：
  • (13α,17α,26S)-4,8-ジメチル-11-オキソ-14β,15β:21,23-ジエポキシ-19,4β-(エポキシメタノ)-24-ノル-5α-コラ-20,22-ジエン-1α,3α,7α,12α,26-ペンタオール3,12-ジアセタート26-(2-メチルブチラート)
  • (1S,3R,4R,5R,7R,12R,13R,14S,15R,17S,26S)-4,8-ジメチル-11-オキソ-14β,15:21,23-ジエポキシ-19,4-(エポキシメタノ)-24-ノル-コラ-20,22-ジエン-1,3,7,12,26-ペンタオール3,12-ジアセタート26-(2-メチルブチラート)
  • (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,21-ビス(アセチルオキシ)-6-(フラン-3-イル)-12,19-ジヒドロキシ-5,11,15-トリメチル-3-オキソ-9,17-ジオキサヘキサシクロ[13.3.3.01,14.02,11.05,10.08,10]ヘンイコサン-16-イル 2-メチルブタノアート
  • (1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19S,21R)-4,21-bis(acetyloxy)-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl 2-methylbutanoate
Other name (4)：
  • 12-O-アセチルアゼダラキンA
  • 12-O-Acetylazedarachin A
  • (1S,3R,4R,5R,7R,12R,13R,14S,15R,17S,26S)-4,8-Dimethyl-11-oxo-14β,15:21,23-diepoxy-19,4-(epoxymethano)-24-nor-chola-20,22-diene-1,3,7,12,26-pentaol 3,12-diacetate 26-(2-methylbutyrate)
  • (13α,17α,26S)-4,8-Dimethyl-11-oxo-14β,15β:21,23-diepoxy-19,4β-(epoxymethano)-24-nor-5α-chola-20,22-diene-1α,3α,7α,12α,26-pentaol 3,12-diacetate 26-(2-methylbutyrate)
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