Chem
J-GLOBAL ID：200907098946037095   Nikkaji number：J576.701F

97-139

97-139
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： C43H53NNa2O9
Molecular formula furigana： C43-H53-N-NA2-O9
Molecular weight： 773.875
InChI： InChI=1S/C43H55NO9.2Na/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6;;/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52);;/q;2*+1/p-2/t29-,31-,32+,40-,41+,42-,43-;;/m0../s1
InChI key： IFRVJMXGQTZXKQ-QGKZWYBDSA-L
SMILES： CC1(C)CC[C@@]2(CC[C@]3(COC(=O)C=Cc4cc(O)ccc4NC(=O)C=CC(=O)O[Na])C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(=O)O[Na]
Systematic name  (3)：
  • 27-[3-[2-[(4-ソジオオキシ-1,4-ジオキソ-2-ブテニル)アミノ]-5-ヒドロキシフェニル]アクリロイルオキシ]-3-オキソオレアナ-12-エン-28-酸ナトリウム
  • ナトリウム (4aS,6aR,6bR,8aR,12aR,12bR,14bS)-6a-{[(3-{5-ヒドロキシ-2-[4-オキソ-4-(ソジオオキシ)ブタ-2-エンアミド]フェニル}プロパ-2-エノイル)オキシ]メチル}-2,2,6b,9,9,12a-ヘキサメチル-10-オキソ-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-カルボキシラート
  • sodium (4aS,6aR,6bR,8aR,12aR,12bR,14bS)-6a-{[(3-{5-hydroxy-2-[4-oxo-4-(sodiooxy)but-2-enamido]phenyl}prop-2-enoyl)oxy]methyl}-2,2,6b,9,9,12a-hexamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
Other name (8)：
  • 97-139
  • 27-[3-[2-[(4-Sodiooxy-1,4-dioxo-2-butenyl)amino]-5-hydroxyphenyl]acryloyloxy]-3-oxoolean-12-en-28-oic acid sodium salt
  • ETA-97-139
  • 非ペプチド性エンドセリン受容体きっ抗薬97-139
  • The nonpeptide ET-1-selective,competitive antagonist 97-139
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Application (2)：
endothelin antagonist ,  vasoactive drug
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