Chebi:234179

Structural Information

Molecular Formula

C₆₅H₁₀₂O₃₂

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@]5([C@H]([C@]4(C)C=O)CC[C@@]6([C@@H]5CC=C7[C@]6(C[C@H]([C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)C)C)C)C(=O)O)O)O)O)O

InChI

InChI=1S/C65H102O32/c1-23-34(70)38(74)43(79)54(87-23)93-48-46(82)49(52(83)84)94-58(51(48)96-56-44(80)39(75)37(73)29(20-66)90-56)91-33-13-14-61(6)30(62(33,7)22-67)12-15-63(8)31(61)11-10-26-27-18-60(4,5)16-17-65(27,32(69)19-64(26,63)9)59(85)97-57-50(40(76)35(71)24(2)88-57)95-55-45(81)41(77)47(25(3)89-55)92-53-42(78)36(72)28(68)21-86-53/h10,22-25,27-51,53-58,66,68-82H,11-21H2,1-9H3,(H,83,84)/t23-,24+,25-,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+,53-,54-,55-,56-,57-,58+,61-,62-,63+,64+,65+/m0/s1

InChIKey

XLXOEFBDSAIALU-WENOERPUSA-N

Compound name

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

Related CIDs

• CID 176454223