Chem
J-GLOBAL ID：200907041475368752   Nikkaji number：J18.528K

Tixocortol

チキソコルトール
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： C21H30O4S
Molecular formula furigana： C21-H30-O4-S
Molecular weight： 378.530
InChI： InChI=1S/C21H30O4S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-26)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1
InChI key： YWDBSCORAARPPF-VWUMJDOOSA-N
SMILES： C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CS
Systematic name  (3)：
  • 11β,17-ジヒドロキシ-21-メルカプトプレグナ-4-エン-3,20-ジオン
  • (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-ジヒドロキシ-9a,11a-ジメチル-1-(2-スルファニルアセチル)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-オン
  • (1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-1-(2-sulfanylacetyl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one
Other name (3)：
  • チキソコルトール
  • Tixocortol
  • 11β,17-Dihydroxy-21-mercaptopregn-4-ene-3,20-dione
CAS registry number： 61951-99-3
KEGG DRUG： D08610
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