Chem
J-GLOBAL ID：200907085467094322   Nikkaji number：J2.402.815A

2α-[3-(3,4-Dihydroxyphenyl)acryloyloxy]-3β-hydroxy-5α-oleana-12-ene-28-oic acid

2α-[3-(3,4-ジヒドロキシフェニル)アクリロイルオキシ]-3β-ヒドロキシ-5α-オレアナ-12-エン-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： C39H54O7
Molecular formula furigana： C39-H54-O7
Molecular weight： 634.854
InChI： InChI=1S/C39H54O7/c1-34(2)16-18-39(33(44)45)19-17-37(6)24(25(39)21-34)10-12-30-36(5)22-28(32(43)35(3,4)29(36)14-15-38(30,37)7)46-31(42)13-9-23-8-11-26(40)27(41)20-23/h8-11,13,20,25,28-30,32,40-41,43H,12,14-19,21-22H2,1-7H3,(H,44,45)/t25-,28+,29-,30+,32-,36-,37+,38+,39-/m0/s1
InChI key： KTFAOIPNIQQKGY-DKGHUDNBSA-N
SMILES： CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)C=Cc6ccc(O)c(O)c6)[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O
Systematic name  (3)：
  • 2α-[3-(3,4-ジヒドロキシフェニル)アクリロイルオキシ]-3β-ヒドロキシ-5α-オレアナ-12-エン-28-酸
  • (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-11-{[3-(3,4-ジヒドロキシフェニル)プロパ-2-エノイル]オキシ}-10-ヒドロキシ-2,2,6a,6b,9,9,12a-ヘプタメチル-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-イコサヒドロピセン-4a-カルボン酸
  • (4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-11-{[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Other name (1)：
  • 2α-[3-(3,4-Dihydroxyphenyl)acryloyloxy]-3β-hydroxy-5α-oleana-12-ene-28-oic acid
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