mirabilin

More details:

• Systematic name

  (2S,4aS,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid

• SMILES

  O[C@H]%10[C@H](O[C@H]9[C@H](O[C@H]7CO[C@@H](O[C@H]3CC[C@]2(C)[C@H]4C\C=C1\[C@@H]5C[C@](C)(CC[C@]5(CO)[C@H](O)C[C@@]1(C)[C@]4(C)CC[C@H]2[C@]3(C)C)C(O)=O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]7O)O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@@H]9O)OC[C@@H](O)[C@@H]%10O

• Std. InChi

  InChI=1S/C58H94O28/c1-53(2)30-9-12-56(5)31(8-7-23-24-15-54(3,52(75)76)13-14-58(24,22-61)32(63)16-57(23,56)6)55(30,4)11-10-33(53)84-50-45(86-49-44(74)40(70)36(66)27(18-60)81-49)38(68)29(21-79-50)83-51-46(85-48-42(72)34(64)25(62)19-77-48)41(71)37(67)28(82-51)20-78-47-43(73)39(69)35(65)26(17-59)80-47/h7,24-51,59-74H,8-22H2,1-6H3,(H,75,76)/t24-,25+,26+,27+,28+,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,46+,47+,48-,49-,50-,51-,54-,55-,56+,57+,58+/m0/s1

• Std. InChIKey

  PJRGLLVWCPCORC-XOABRBALSA-N

• Cite this record

  CSID:8876911, http://www.chemspider.com/Chemical-Structure.8876911.html (accessed 20:34, Jun 14, 2024)