Chembl501539

Structural Information

Molecular Formula

C₅₅H₈₈O₂₇

SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[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)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O)O)O)C)C)C)OC1

InChI

InChI=1S/C55H88O27/c1-20-7-10-55(73-17-20)21(2)34-29(82-55)12-26-24-6-5-22-11-23(8-9-53(22,3)25(24)13-33(61)54(26,34)4)74-50-42(69)39(66)44(32(16-58)77-50)78-52-47(46(38(65)31(15-57)76-52)80-49-41(68)36(63)28(60)19-72-49)81-51-43(70)45(37(64)30(14-56)75-51)79-48-40(67)35(62)27(59)18-71-48/h20-32,34-52,56-60,62-70H,5-19H2,1-4H3/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-/m1/s1

InChIKey

VRHRSSKYXDMEDI-LBUHHRECSA-N

Compound name

(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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 10034275