3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide
TL;DR: 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide (CAS 819802-34-1) is a chemical compound with molecular formula C27H31NO11S and molecular weight 577.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4S,5R,6S)-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
Also Known As: Deglycosylated thiocolchicoside glucuronide, 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide, 3-Demethyl Thiocolchicine 3-O-?-D-Glucuronide, 3-DEMETHYL THIOCOLCHICINE 3-O-BETA-D-GLUCURONIDE, (7S)-7-(Acetylamino)-5,6,7,9-tetrahydro-1,2-dimethoxy-10-(methylthio)-9-oxobenzo(a)heptalen-3-yl beta-D-glucopyranosiduronic acid
| Molecular Formula | C27H31NO11S |
|---|---|
| Molecular Weight | 577.16 g/mol |
| LogP | 0.8473 |
| Topological Polar Surface Area | 181.08 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 7 |
| Exact Mass | 577.1618 |
| Heavy Atoms | 40 |
| Complexity | 1367.0222 |
Chemical Identifiers
| CAS Number | 819802-34-1 |
|---|---|
| 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 |
Product Overview
3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide (CAS 819802-34-1), with molecular formula C27H31NO11S and molecular weight 577.16 g/mol. IUPAC: (2S,3S,4S,5R,6S)-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.
Chemical Property Profile of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide
Property Insights of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide
The XLogP value of 0.8473 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide. The TPSA of 181.08 Ų indicates high polarity, suggesting 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide has 5 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide?
The CAS number of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide is 819802-34-1.
What is the molecular formula of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide?
The molecular formula of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide is C27H31NO11S.
What is the molecular weight of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide?
The molecular weight of 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide is 577.16 g/mol.
Where can I buy 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide?
You can request a quote for 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide?
Yes, KEHONG BIO provides custom synthesis services for 3-Demethyl Thiocolchicine 3-O-b-D-Glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.