Chem
J-GLOBAL ID：200907058853912580   Nikkaji number：J942.901H

Isoparguerol

イソパルゲロール
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： C22H33BrO5
Molecular formula furigana： C22-H33-BR-O5
Molecular weight： 457.405
InChI： InChI=1S/C22H33BrO5/c1-12(25)28-17-10-21(3)14-4-6-20(2,19(23)11-24)9-13(14)16(26)8-18(21)22(27)7-5-15(17)22/h4,13,15-19,24,26-27H,5-11H2,1-3H3/t13-,15+,16-,17-,18+,19+,20+,21+,22-/m1/s1
InChI key： GQGQFMYAQIAQJH-RFNSKGQRSA-N
SMILES： CC(=O)O[C@@H]1C[C@]2(C)[C@H](C[C@@H](O)[C@@H]3C[C@](C)(CC=C23)[C@@H](Br)CO)[C@@]2(O)CC[C@@H]12
Systematic name  (3)：
  • (2aS)-6β-[(R)-1-ブロモ-2-ヒドロキシエチル]-1,2,2a,2bα,3,4,4aβ,5,6,7,8b,9,10,10aβ-テトラデカヒドロ-6,8bβ-ジメチルシクロブタ[a]フェナントレン-2aβ,4β,10β-トリオール10-アセタート
  • (2aS,2bS,4R,4aR,6S,8bR,10R,10aS)-6-[(1R)-1-ブロモ-2-ヒドロキシエチル]-2a,4-ジヒドロキシ-6,8b-ジメチル-1H,2H,2aH,2bH,3H,4H,4aH,5H,6H,7H,8bH,9H,10H,10aH-シクロブタ[a]フェナントレン-10-イル アセタート
  • (2aS,2bS,4R,4aR,6S,8bR,10R,10aS)-6-[(1R)-1-bromo-2-hydroxyethyl]-2a,4-dihydroxy-6,8b-dimethyl-1H,2H,2aH,2bH,3H,4H,4aH,5H,6H,7H,8bH,9H,10H,10aH-cyclobuta[a]phenanthren-10-yl acetate
Other name (3)：
  • イソパルゲロール
  • Isoparguerol
  • (2aS)-6β-[(R)-1-Bromo-2-hydroxyethyl]-1,2,2a,2bα,3,4,4aβ,5,6,7,8b,9,10,10aβ-tetradecahydro-6,8bβ-dimethylcyclobuta[a]phenanthrene-2aβ,4β,10β-triol 10-acetate
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