(2s,3s,4s,5r,6r)-6-[[(3s,4ar,6ar,6bs,8r,8ar,9r,10r,12as,14ar,14br)-9-acetyloxy-8-hydroxy-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-hydroxy-3,5-bis[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Structural Information

Molecular Formula

C₅₅H₈₆O₂₃

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](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)OC(=O)C

InChI

InChI=1S/C55H86O23/c1-11-23(2)46(70)78-43-44(71-24(3)59)55(22-58)26(18-50(43,4)5)25-12-13-30-52(8)16-15-32(51(6,7)29(52)14-17-53(30,9)54(25,10)19-31(55)60)74-49-41(76-48-38(66)36(64)34(62)28(21-57)73-48)39(67)40(42(77-49)45(68)69)75-47-37(65)35(63)33(61)27(20-56)72-47/h11-12,26-44,47-49,56-58,60-67H,13-22H2,1-10H3,(H,68,69)/b23-11+/t26-,27+,28+,29-,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,52-,53+,54+,55-/m0/s1

InChIKey

FYKKYSOHLJFKCW-FCUOXGKVSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-8-hydroxy-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-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Related CIDs

• CID 162960310