Chem
J-GLOBAL ID：200907097062482633   Nikkaji number：J1.343.047K

3β-Hydroxy-27-[(E)-3-(4-hydroxyphenyl)acryloyl]urs-12-ene-28-oic acid

3β-ヒドロキシ-27-[(E)-3-(4-ヒドロキシフェニル)アクリロイル]ウルサ-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： C39H54O5
Molecular formula furigana： C39-H54-O5
Molecular weight： 602.856
InChI： InChI=1S/C39H54O5/c1-24-15-20-38(34(43)44)21-22-39(23-28(41)12-9-26-7-10-27(40)11-8-26)29(33(38)25(24)2)13-14-31-36(5)18-17-32(42)35(3,4)30(36)16-19-37(31,39)6/h7-13,24-25,30-33,40,42H,14-23H2,1-6H3,(H,43,44)/b12-9+/t24-,25+,30+,31-,32+,33+,36+,37-,38+,39+/m1/s1
InChI key： NOTLGMDYQMIWNO-ZBFFZJPBSA-N
SMILES： C[C@@H]1CC[C@@]2(CC[C@]3(CC(=O)/C=C/c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@H]1C)C(=O)O
Systematic name  (3)：
  • 3β-ヒドロキシ-27-[(E)-3-(4-ヒドロキシフェニル)アクリロイル]ウルサ-12-エン-28-酸
  • (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-ヒドロキシ-6a-[(3E)-4-(4-ヒドロキシフェニル)-2-オキソブタ-3-エン-1-イル]-1,2,6b,9,9,12a-ヘキサメチル-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
  • (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-hydroxy-6a-[(3E)-4-(4-hydroxyphenyl)-2-oxobut-3-en-1-yl]-1,2,6b,9,9,12a-hexamethyl-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)：
  • 3β-Hydroxy-27-[(E)-3-(4-hydroxyphenyl)acryloyl]urs-12-ene-28-oic acid
Thsaurus map：
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