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J-GLOBAL ID：200907040196160835   Nikkaji number：J2.731.044C

Jatamanvaltrate B

ジャタマンバルトラートB
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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： C32H50O13
Molecular formula furigana： C32-H50-O13
Molecular weight： 642.739
InChI： InChI=1S/C32H50O13/c1-17(2)10-24(34)42-16-32(39)23(43-21(9)33)13-31(38)22(15-41-30(28(31)32)45-26(36)12-19(5)6)14-40-29(37)27(20(7)8)44-25(35)11-18(3)4/h15,17-20,23,27-28,30,38-39H,10-14,16H2,1-9H3/t23-,27?,28-,30-,31-,32+/m0/s1
InChI key： ZWCCPUWSKJGJNH-ZTJXRXMQSA-N
SMILES： CC(C)CC(=O)OC[C@@]1(O)[C@H](C[C@@]2(O)[C@@H]1[C@H](OC(=O)CC(C)C)OC=C2COC(=O)C(OC(=O)CC(C)C)C(C)C)OC(=O)C
Systematic name  (3)：
  • (1S)-1α-(3-メチルブタノイルオキシ)-4-[[2-(3-メチルブタノイルオキシ)-3-メチルブタノイルオキシ]メチル]-6α-アセトキシ-7-[(3-メチルブタノイルオキシ)メチル]-1,4a,5,6,7,7aα-ヘキサヒドロシクロペンタ[c]ピラン-4aα,7β-ジオール
  • [(1S,4aR,6S,7R,7aS)-6-(アセチルオキシ)-4a,7-ジヒドロキシ-1-[(3-メチルブタノイル)オキシ]-7-{[(3-メチルブタノイル)オキシ]メチル}-1H,4aH,5H,6H,7H,7aH-シクロペンタ[c]ピラン-4-イル]メチル 3-メチル-2-[(3-メチルブタノイル)オキシ]ブタノアート
  • [(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a,7-dihydroxy-1-[(3-methylbutanoyl)oxy]-7-{[(3-methylbutanoyl)oxy]methyl}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-yl]methyl 3-methyl-2-[(3-methylbutanoyl)oxy]butanoate
Other name (3)：
  • (1S)-1α-(3-Methylbutanoyloxy)-4-[[2-(3-methylbutanoyloxy)-3-methylbutanoyloxy]methyl]-6α-acetoxy-7-[(3-methylbutanoyloxy)methyl]-1,4a,5,6,7,7aα-hexahydrocyclopenta[c]pyran-4aα,7β-diol
  • ジャタマンバルトラートB
  • Jatamanvaltrate B
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