噻托溴铵一水合物
TL;DR: 噻托溴铵一水合物 (CAS 139404-48-1) is a chemical compound with molecular formula C96H152O45 and molecular weight 2024.96 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
噻托溴铵一水合物
[3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Also Known As: Tiotropium bromide hydrate, 2-[(1-methylpropyl)dithio]-1H-imidazole, [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Molecular Formula | C96H152O45 |
|---|---|
| Molecular Weight | 2024.96 g/mol |
| LogP | -2.6 |
| Topological Polar Surface Area | 703.0 Ų |
| Hydrogen Bond Donors | 24 |
| Hydrogen Bond Acceptors | 45 |
| Rotatable Bonds | 36 |
| Exact Mass | 2025.9639 |
| Heavy Atoms | 141 |
| Complexity | 4330.0 |
Chemical Identifiers
| CAS Number | 139404-48-1 |
|---|---|
| SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C7(C6CC(C(C7)OC(=O)C(=CCCC(C)(C=C)OC8C(C(C(C(O8)C)OC(=O)C(=CCCC(C)(C=C)O)C)O)O)CO)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)O)O)O)O |
| InChIKey | KVQWKAYXWSDOEQ-UHFFFAOYSA-N |
Product Overview
噻托溴铵一水合物 (CAS 139404-48-1), with molecular formula C96H152O45 and molecular weight 2024.96 g/mol. IUPAC: [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-10-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.
Chemical Property Profile of 噻托溴铵一水合物
Property Insights of 噻托溴铵一水合物
The XLogP value of -2.6 indicates that 噻托溴铵一水合物 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 703.0 Ų indicates high polarity, suggesting 噻托溴铵一水合物 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 噻托溴铵水合物 has 24 hydrogen bond donor(s) and 45 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 噻托溴铵水合物?
The CAS number of 噻托溴铵水合物 is 139404-48-1.
What is the molecular formula of 噻托溴铵水合物?
The molecular formula of 噻托溴铵水合物 is C96H152O45.
What is the molecular weight of 噻托溴铵水合物?
The molecular weight of 噻托溴铵水合物 is 2024.96 g/mol.
Where can I buy 噻托溴铵水合物?
You can request a quote for 噻托溴铵水合物 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 噻托溴铵水合物?
Yes, KEHONG BIO provides custom synthesis services for 噻托溴铵水合物 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.