Chem
J-GLOBAL ID：200907020384056351   Nikkaji number：J1.525.884E

(1S,5S,6S,6aR,7R,9aS)-1,6,7-Tris(4-hydroxyphenyl)-5-(3,5-dihydroxyphenyl)-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[jkl]-as-indacene-4-ol

(1R,2S,3S,9S,10S,17R)-3-(3,5-ジヒドロキシフェニル)-2,9,17-トリス(4-ヒドロキシフェニル)-8-オキサペンタシクロ[8.7.2.04,18.07,19.011,16]ノナデカ-4,6,11,13,15,18-ヘキサエン-5,13,15-トリオール
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： C42H32O9
Molecular formula furigana： C42-H32-O9
Molecular weight： 680.709
InChI： InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34-,35-,37+,40-,42-/m1/s1
InChI key： MBGBQHRAJPLAPN-RLNRUITGSA-N
SMILES： Oc1ccc(cc1)[C@H]1Oc2cc(O)c3[C@@H]([C@H]([C@@H]4[C@H](c5ccc(O)cc5)c5c(O)cc(O)cc5[C@H]1c2c34)c1ccc(O)cc1)c1cc(O)cc(O)c1
Systematic name  (3)：
  • (1S,5S,6S,6aR,7R,9aS)-1,6,7-トリス(4-ヒドロキシフェニル)-5-(3,5-ジヒドロキシフェニル)-8,9-(1,3-ジヒドロキシ-2-ブテン-1,4-ジイリデン)-6,6a,7,8,9,9a-ヘキサヒドロ-5H-2-オキサ-1H-シクロヘプタ[jkl]-as-インダセン-4-オール
  • (1R,2S,3S,9S,10S,17R)-3-(3,5-ジヒドロキシフェニル)-2,9,17-トリス(4-ヒドロキシフェニル)-8-オキサペンタシクロ[8.7.2.04,18.07,19.011,16]ノナデカ-4,6,11,13,15,18-ヘキサエン-5,13,15-トリオール
  • (1R,2S,3S,9S,10S,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4,6,11,13,15,18-hexaene-5,13,15-triol
Other name (1)：
  • (1S,5S,6S,6aR,7R,9aS)-1,6,7-Tris(4-hydroxyphenyl)-5-(3,5-dihydroxyphenyl)-8,9-(1,3-dihydroxy-2-butene-1,4-diylidene)-6,6a,7,8,9,9a-hexahydro-5H-2-oxa-1H-cyclohepta[jkl]-as-indacene-4-ol
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