3-Demethyl Thiocolchicine-3-Glucuronide D3

ISO 17034:
Catalog Number : CS-O-15104
CAS Number : 819802-34-1 (Unlabeled)
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Product Information

Product Name : 3-Demethyl Thiocolchicine-3-Glucuronide D3
Category : Stable Isotopes
Purity : Not less than 90%
Molecular Weight : 580.62 mol/g
Molecular Formula : C₂₇H₂₈D₃NO₁₁S
Application : Protected metabolite of labelled Thiocolchicine (TCC).
Isotopic Enrichment : Not less than 95%

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Hazardous Compound : No

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Canonical SMILES : CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC4C(C(C(C(O4)C(=O)O)O)O)O
Isomeric SMILES : CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)O)O)O)O
InChI : InChI=1S/C27H31NO11S/c1-11(29)28-15-7-5-12-9-17(38-27-22(33)20(31)21(32)25(39-27)26(34)35)23(36-2)24(37-3)19(12)13-6-8-18(40-4)16(30)10-14(13)15/h6,8-10,15,20-22,25,27,31-33H,5,7H2,1-4H3,(H,28,29)(H,34,35)/t15-,20+,21+,22-,25+,27-/m0/s1
InchIKey : JJEHAQVFBUIDIV-IMCCAWCASA-N
IUPAC Name : (2R,3R,4R,5S,6R)-6-[[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Exact Mass : 577.16178198