Thornasteroside A

Molecular Formula: C56H92O28S


InChI: InChI=1/C56H92O28S/c1-21(2)15-25(58)18-56(8,70)34-10-9-28-27-17-31(30-16-26(84-85(71,72)73)11-13-54(30,6)29(27)12-14-55(28,34)7)78-51-45(69)46(37(61)24(5)77-51)81-52-47(82-49-43(67)40(64)35(59)22(3)75-49)39(63)33(20-74-52)80-53-48(42(66)38(62)32(19-57)79-53)83-50-44(68)41(65)36(60)23(4)76-50/h17,21-24,26,28-53,57,59-70H,9-16,18-20H2,1-8H3,(H,71,72,73)/t22u,23u,24u,26-,28u,29u,30u,31-,32u,33?,34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54+,55-,56-/m0/s1/f/h71H

InChIKey: InChIKey=XEWLLWDXZCYGJT-HVAWZICKDN
SMILES: CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(OC(C3O)OC4C=C5C6CCC(C6(CCC5C7(C4CC(CC7)OS(=O)(=O)O)C)C)C(C)(CC(=O)CC(C)C)O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)O

Names:
    NSC382398
    Thornasteroside A
    4-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyl-oxan-2-yl)oxy-oxan-2-yl]oxy-3,5-dihydroxy-2-[[(3S,6R,10S,13S,17S)-17-[(2S)-2-hydroxy-6-methyl-4-oxo-heptan-2-yl]-10,13-dimethyl-3-sulfooxy-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methyl-oxane
    67849-63-2

Registries:
    PubChem CID 11972511
    PubChem ID 8141636