Chem
J-GLOBAL ID：200907084807051996   Nikkaji number：J674.844I

15α-Hydroxy-2β-[[2-O-(3-methyl-1-oxobutyl)-3-O,4-O-disulfo-β-D-glucopyranosyl]oxy]kaur-16-ene-18,19-dioic acid

15α-ヒドロキシ-2β-[[2-O-(3-メチル-1-オキソブチル)-3-O,4-O-ジスルホ-β-D-グルコピラノシル]オキシ]カウラ-16-エン-18,19-二酸
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： C31H46O18S2
Molecular formula furigana： C31-H46-O18-S2
Molecular weight： 770.810
InChI： InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
InChI key： AQFATIOBERWBDY-LNQSNDDKSA-N
SMILES： CC(C)CC(=O)O[C@H]1[C@H](O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@@H](O)C5=C)O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@@H]1OS(=O)(=O)O
Systematic name  (3)：
  • 15α-ヒドロキシ-2β-[[2-O-(3-メチル-1-オキソブチル)-3-O,4-O-ジスルホ-β-D-グルコピラノシル]オキシ]カウラ-16-エン-18,19-二酸
  • (1R,4S,7S,9S,10S,13R,15S)-15-ヒドロキシ-7-{[(2R,3R,4R,5R,6R)-6-(ヒドロキシメチル)-3-[(3-メチルブタノイル)オキシ]-4,5-ビス(スルホオキシ)オキサン-2-イル]オキシ}-9-メチル-14-メチリデンテトラシクロ[11.2.1.01,10.04,9]ヘキサデカン-5,5-ジカルボン酸
  • (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
Other name (1)：
  • 15α-Hydroxy-2β-[[2-O-(3-methyl-1-oxobutyl)-3-O,4-O-disulfo-β-D-glucopyranosyl]oxy]kaur-16-ene-18,19-dioic acid
Thsaurus map：
Thesaurus Map

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