Agavoside d

Structural Information

Molecular Formula

C₅₆H₉₀O₂₇

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(C(=O)C[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[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)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C56H90O27/c1-20-8-11-56(73-18-20)21(2)34-29(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-33(61)55(27,34)5)75-51-43(70)39(66)45(31(16-58)77-51)79-52-44(71)40(67)46(32(17-59)78-52)80-53-48(82-49-41(68)36(63)28(60)19-72-49)47(37(64)30(15-57)76-53)81-50-42(69)38(65)35(62)22(3)74-50/h20-32,34-53,57-60,62-71H,6-19H2,1-5H3/t20-,21+,22+,23+,24+,25-,26+,27?,28-,29+,30-,31-,32-,34+,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48-,49+,50+,51-,52+,53+,54+,55-,56-/m1/s1

InChIKey

OONXKIRGWVQZDH-PAZRYQCWSA-N

Compound name

(1R,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

Related CIDs

• CID 3041802
• CID 73116069