(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-1-(carboxymethyloxy)-2,3-dihydroxy-3-oxo-propoxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

More details:

• Systematic name

  (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-1-(carboxymethyloxy)-2,3-dihydroxy-3-oxo-propoxy]-3-hydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

• SMILES

  O=C(O)[C@H](O)[C@@H](OCC(=O)O)O[C@H]8[C@H](O)[C@H](O[C@@H](O[C@H]5CC[C@]4(C)[C@H]6C/C=C3/[C@@H]2CC(C)(C)CC[C@]2(C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@@]3(C)[C@]6(C)CCC4C5(C)C)[C@@H]8O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)C(=O)O

• Std. InChi

  InChI=1S/C52H80O24/c1-47(2)14-16-52(46(68)76-44-34(61)32(59)31(58)25(19-53)71-44)17-15-50(6)22(23(52)18-47)8-9-27-49(5)12-11-28(48(3,4)26(49)10-13-51(27,50)7)72-45-39(75-42-33(60)30(57)24(54)20-69-42)37(35(62)38(74-45)41(66)67)73-43(36(63)40(64)65)70-21-29(55)56/h8,23-28,30-39,42-45,53-54,57-63H,9-21H2,1-7H3,(H,55,56)(H,64,65)(H,66,67)/t23-,24+,25+,26?,27+,28-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,42-,43-,44-,45+,49-,50+,51+,52-/m0/s1

• Std. InChIKey

  UQNOEAJNMXHXLO-ZBLRTCKNSA-N

• Cite this record

  CSID:8709592, http://www.chemspider.com/Chemical-Structure.8709592.html (accessed 16:47, Apr 25, 2024)