Theasaponin f3

Structural Information

Molecular Formula

C₆₀H₉₂O₂₈

SMILES

C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7C([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)C)[C@@H]2CC1(C)C)C)OC(=O)C)CO)O

InChI

InChI=1S/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-33(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-34(60)81-25(3)63)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(65)22-80-52)86-50-39(70)35(66)28(64)21-79-50/h11-12,27-47,50-53,61-62,64-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,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-,60-/m0/s1

InChIKey

DYQMFMQCKAPVPN-FPFKZTOPSA-N

Compound name

(2S,3S,4S,5R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aS,9R,10R,12aS,14aR,14bR)-8-acetyloxy-9-hydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-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,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 157009842