Chem
J-GLOBAL ID：200907066462751576   Nikkaji number：J680.464K

12-O-Acetylazedarachin B

12-O-アセチルアゼダラキンB
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： C34H44O12
Molecular formula furigana： C34-H44-O12
Molecular weight： 644.714
InChI： InChI=1S/C34H44O12/c1-15(2)28(40)45-29-30(5)20-11-21(37)32(7)26(33(20,14-42-29)22(38)12-23(30)43-16(3)35)25(39)27(44-17(4)36)31(6)19(18-8-9-41-13-18)10-24-34(31,32)46-24/h8-9,13,15,19-24,26-27,29,37-38H,10-12,14H2,1-7H3/t19-,20-,21+,22-,23+,24+,26-,27-,29-,30+,31+,32+,33+,34+/m0/s1
InChI key： XWWVSEKNDQEHQM-SRMIJLCRSA-N
SMILES： CC(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  (6)：
  • (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-イソブチラート
  • (13α,17α,26S)-1α,7α-ジヒドロキシ-3α,12α-ジアセトキシ-26-(2-メチルプロパノイルオキシ)-4,8-ジメチル-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-11-オン
  • (1S,3R,4R,5R,7R,12R,13R,14S,15R,17S,26S)-4,8-ジメチル-11-オキソ-14,15:21,23-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-イソブチラート
  • (1S,3R,4R,5R,7R,12R,13R,14S,15R,17S,26S)-1,7-ジヒドロキシ-3,12-ジアセトキシ-26-(2-メチルプロパノイルオキシ)-4,8-ジメチル-14,15:21,23-ジエポキシ-19,4-(エポキシメタノ)-24-ノル-コラ-20,22-ジエン-11-オン
  • (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-メチルプロパノアート
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Other name (6)：
  • 12-O-アセチルアゼダラキンB
  • 12-O-Acetylazedarachin B
  • (13α,17α,26S)-1α,7α-Dihydroxy-3α,12α-diacetoxy-26-(2-methylpropanoyloxy)-4,8-dimethyl-14β,15β:21,23-diepoxy-19,4β-(epoxymethano)-24-nor-5α-chola-20,22-diene-11-one
  • (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-isobutyrate
  • (1S,3R,4R,5R,7R,12R,13R,14S,15R,17S,26S)-4,8-Dimethyl-11-oxo-14,15:21,23-diepoxy-19,4-(epoxymethano)-24-nor-chola-20,22-diene-1,3,7,12,26-pentaol 3,12-diacetate 26-isobutyrate
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