Tigogenin 3-o-alpha-l-rhamnopyranosyl(1->4)-beta-d-galactopyranosyl(1->3) -beta-d-xylopyranosyl(1->2)] -beta-d-glucopyranoside

Structural Information

Molecular Formula

C₅₀H₈₂O₂₁

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@@H]9[C@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)C)C)C)OC1

InChI

InChI=1S/C50H82O21/c1-20-8-13-50(63-18-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)65-47-43(70-44-38(59)34(55)28(53)19-62-44)42(35(56)30(16-51)66-47)69-46-40(61)37(58)41(31(17-52)67-46)68-45-39(60)36(57)33(54)22(3)64-45/h20-47,51-61H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40-,41+,42+,43-,44+,45-,46+,47-,48+,49+,50-/m1/s1

InChIKey

XNNRMKPPWPALPP-ULTMKUKJSA-N

Compound name

(2R,3S,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Related CIDs

• CID 171121261