Chem
J-GLOBAL ID：200907089778608503   Nikkaji number：J406.693F

Praecoxin A

プレコキシンA
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： C41H28O27
Molecular formula furigana： C41-H28-O27
Molecular weight： 952.648
InChI： InChI=1S/C41H28O27/c42-12-1-7-20(29(53)24(12)48)21-10(5-16(26(50)30(21)54)64-32-11(36(56)57)4-15(45)25(49)31(32)55)37(58)63-6-17-33(66-38(7)59)34-35(41(62)65-17)68-40(61)9-3-14(44)23(47)28(52)19(9)18-8(39(60)67-34)2-13(43)22(46)27(18)51/h1-5,17,33-35,41-55,62H,6H2,(H,56,57)/t17-,33-,34+,35-,41?/m1/s1
InChI key： KBZKILXBWBDWAU-MDOPOXHGSA-N
SMILES： OC1O[C@@H]2COC(=O)c3cc(Oc4c(O)c(O)c(O)cc4C(=O)O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3c3c(O)c(O)c(O)cc3C(=O)O[C@@H]12
Systematic name  (3)：
  • 2-O,3-O-[(4,4′,5,5′,6,6′-ヘキサヒドロキシ[1,1′-ビフェニル]-2,2′-ジイル)ジカルボニル]-4-O,6-O-[[4′-(2,3,4-トリヒドロキシ-6-カルボキシフェノキシ)-4,5,5′,6,6′-ペンタヒドロキシ[1,1′-ビフェニル]-2,2′-ジイル]ジカルボニル]-D-グルコピラノース
  • 2-{[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-ドデカヒドロキシ-4,17,25,38-テトラオキソ-3,18,21,24,39-ペンタオキサヘプタシクロ[20.17.0.02,19.05,10.011,16.026,31.032,37]ノナトリアコンタ-5,7,9,11,13,15,26,28,30,32,34,36-ドデカエン-28-イル]オキシ}-3,4,5-トリヒドロキシ安息香酸
  • 2-{[(1R,2S,19R,22R)-7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy}-3,4,5-trihydroxybenzoic acid
Other name (4)：
  • プラエコキシンA
  • Praecoxin A
  • プレコキシンA
  • 2-O,3-O-[(4,4′,5,5′,6,6′-Hexahydroxy[1,1′-biphenyl]-2,2′-diyl)dicarbonyl]-4-O,6-O-[[4′-(2,3,4-trihydroxy-6-carboxyphenoxy)-4,5,5′,6,6′-pentahydroxy[1,1′-biphenyl]-2,2′-diyl]dicarbonyl]-D-glucopyranose
CAS registry number： 85137-27-5
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