Chem
J-GLOBAL ID：201707017867461887   Nikkaji number：J3.639.595H

3β-(Sulfooxy)-7β-[[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-5β-cholane-24-oic acid

3β-(スルホオキシ)-7β-[[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]オキシ]-5β-コラン-24-酸
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： C32H53NO12S
Molecular formula furigana： C32-H53-N-O12-S
Molecular weight： 675.830
InChI： InChI=1S/C32H53NO12S/c1-16(5-8-25(36)37)20-6-7-21-26-22(10-12-32(20,21)4)31(3)11-9-19(45-46(40,41)42)13-18(31)14-23(26)43-30-27(33-17(2)35)29(39)28(38)24(15-34)44-30/h16,18-24,26-30,34,38-39H,5-15H2,1-4H3,(H,33,35)(H,36,37)(H,40,41,42)/t16-,18+,19+,20-,21+,22+,23+,24-,26+,27-,28-,29-,30-,31+,32-/m1/s1
InChI key： WILJUDHLBUORFV-XWTSQSJWSA-N
SMILES： C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](C[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C
Systematic name  (3)：
  • 3β-(スルホオキシ)-7β-[[2-(アセチルアミノ)-2-デオキシ-β-D-グルコピラノシル]オキシ]-5β-コラン-24-酸
  • (4R)-4-[(1R,3aS,3bR,4S,5aR,7S,9aS,9bS,11aR)-4-{[(2R,3R,4R,5S,6R)-3-アセトアミド-4,5-ジヒドロキシ-6-(ヒドロキシメチル)オキサン-2-イル]オキシ}-9a,11a-ジメチル-7-(スルホオキシ)-ヘキサデカヒドロ-1H-シクロペンタ[a]フェナントレン-1-イル]ペンタン酸
  • (4R)-4-[(1R,3aS,3bR,4S,5aR,7S,9aS,9bS,11aR)-4-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9a,11a-dimethyl-7-(sulfooxy)-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (1)：
  • 3β-(Sulfooxy)-7β-[[2-(acetylamino)-2-deoxy-β-D-glucopyranosyl]oxy]-5β-cholane-24-oic acid
Thsaurus map：
Thesaurus Map

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