Chakasaponin iii

Structural Information

Molecular Formula

C₅₉H₉₂O₂₇

SMILES

C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C

InChI

InChI=1S/C59H92O27/c1-11-23(2)49(76)86-46-47(79-24(3)62)59(22-61)26(18-54(46,4)5)25-12-13-31-56(8)16-15-32(55(6,7)30(56)14-17-57(31,9)58(25,10)44(72)45(59)73)81-53-43(85-51-38(70)36(68)35(67)29(19-60)80-51)40(39(71)41(83-53)48(74)75)82-52-42(34(66)28(64)21-78-52)84-50-37(69)33(65)27(63)20-77-50/h11-12,26-47,50-53,60-61,63-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t26-,27+,28-,29+,30-,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46-,47-,50-,51-,52-,53+,56-,57+,58-,59-/m0/s1

InChIKey

ALNMSNPPPNTJEF-BNYZBEEESA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Related CIDs

• CID 56675661