Analyte Name

10-S-Methylsulfonyl Thiocolchicoside

CAS Number

1359973-80-0

Molecular Formula

C27H33NO12S

Molecular Weight

595.62

Accurate Mass

595.17

SMILES

O(C)C1=C2C=3C([C@@H](NC(C)=O)CCC2=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C1OC)=CC(=O)C(S(C)(=O)=O)=CC3

InChI

InChI=1S/C27H33NO12S/c1-12(30)28-16-7-5-13-9-18(39-27-24(34)23(33)22(32)19(11-29)40-27)25(37-2)26(38-3)21(13)14-6-8-20(41(4,35)36)17(31)10-15(14)16/h6,8-10,16,19,22-24,27,29,32-34H,5,7,11H2,1-4H3,(H,28,30)/t16-,19+,22+,23-,24+,27+/m0/s1

IUPAC

N-[(7S)-1,2-dimethoxy-10-methylsulfonyl-9-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Country of Origin

CANADA

Product Format

Neat