Chem
J-GLOBAL ID:200907049191509284   Nikkaji number:J748.198E

17β-[(2-O,3-O,4-O-Triacetyl-6-O-methyl-β-D-glucopyranuronosyl)oxy]estra-1,3,5(10)-triene-3,16α-diol 3-acetate

17β-[(2-O,3-O,4-O-トリアセチル-6-O-メチル-β-D-グルコピラヌロノシル)オキシ]エストラ-1,3,5(10)-トリエン-3,16α-ジオール3-アセタート
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: C33H42O13
Molecular formula furigana: C33-H42-O13
Molecular weight: 646.686
InChI: InChI=1S/C33H42O13/c1-15(34)41-20-8-10-21-19(13-20)7-9-23-22(21)11-12-33(5)24(23)14-25(38)30(33)46-32-29(44-18(4)37)27(43-17(3)36)26(42-16(2)35)28(45-32)31(39)40-6/h8,10,13,22-30,32,38H,7,9,11-12,14H2,1-6H3/t22-,23-,24+,25-,26+,27+,28+,29-,30+,32+,33+/m1/s1
InChI key: NLLBLXSOTRSPQB-IXEIYETBSA-N
SMILES: COC(=O)[C@H]1O[C@@H](O[C@H]2[C@H](O)C[C@H]3[C@@H]4CCc5cc(OC(=O)C)ccc5[C@H]4CC[C@]23C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C
Systematic name  (3):
  • 17β-[(2-O,3-O,4-O-トリアセチル-6-O-メチル-β-D-グルコピラヌロノシル)オキシ]エストラ-1,3,5(10)-トリエン-3,16α-ジオール3-アセタート
  • メチル (2S,3S,4S,5R,6R)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-7-(アセチルオキシ)-2-ヒドロキシ-11a-メチル-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]オキシ}-3,4,5-トリス(アセチルオキシ)オキサン-2-カルボキシラート
  • methyl (2S,3S,4S,5R,6R)-6-{[(1R,2R,3aS,3bR,9bS,11aS)-7-(acetyloxy)-2-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}-3,4,5-tris(acetyloxy)oxane-2-carboxylate
Other name (1):
  • 17β-[(2-O,3-O,4-O-Triacetyl-6-O-methyl-β-D-glucopyranuronosyl)oxy]estra-1,3,5(10)-triene-3,16α-diol 3-acetate
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