Chem
J-GLOBAL ID：201707002593960914   Nikkaji number：J3.555.876D

3β-[[(E)-3-(4-Hydroxy-3-methoxyphenyl)propenoyl]oxy]-2α,19-dihydroxybauerane-28-oic acid

3β-[[(E)-3-(4-ヒドロキシ-3-メトキシフェニル)プロペノイル]オキシ]-2α,19-ジヒドロキシバウエラン-28-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： C40H58O8
Molecular formula furigana： C40-H58-O8
Molecular weight： 666.896
InChI： InChI=1S/C40H58O8/c1-23-15-18-40(34(44)45)20-19-37(5)26-11-13-30-35(2,3)32(48-31(43)14-10-24-9-12-27(41)29(21-24)47-8)28(42)22-36(30,4)25(26)16-17-38(37,6)33(40)39(23,7)46/h9-10,12,14,21,23,25-26,28,30,32-33,41-42,46H,11,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,25+,26+,28-,30+,32+,33-,36-,37-,38+,39-,40+/m1/s1
InChI key： NTBCYWFXWOPSSR-XFPBSFLSSA-N
SMILES： COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@]3(C)[C@H]4CC[C@@]5(C)[C@@H]6[C@](C)(O)[C@H](C)CC[C@@]6(CC[C@]5(C)[C@H]4CC[C@H]3C2(C)C)C(=O)O)ccc1O
Systematic name  (3)：
  • 3β-[[(E)-3-(4-ヒドロキシ-3-メトキシフェニル)プロペノイル]オキシ]-2α,19-ジヒドロキシバウエラン-28-酸
  • (1R,2R,4aS,6aR,6bS,8aR,10R,11R,12aR,12bS,14aS,14bS)-1,11-ジヒドロキシ-10-{[(2E)-3-(4-ヒドロキシ-3-メトキシフェニル)プロパ-2-エノイル]オキシ}-1,2,6a,9,9,12a,14a-ヘプタメチル-ドコサヒドロピセン-4a-カルボン酸
  • (1R,2R,4aS,6aR,6bS,8aR,10R,11R,12aR,12bS,14aS,14bS)-1,11-dihydroxy-10-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-1,2,6a,9,9,12a,14a-heptamethyl-docosahydropicene-4a-carboxylic acid
Other name (1)：
  • 3β-[[(E)-3-(4-Hydroxy-3-methoxyphenyl)propenoyl]oxy]-2α,19-dihydroxybauerane-28-oic acid
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