1''-Dehydropenbutolol 2-glucuronide
TL;DR: 1''-Dehydropenbutolol 2-glucuronide (CAS 112174-10-4) is a chemical compound with molecular formula C24H37NO9 and molecular weight 483.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3S,4R,5R,6S)-3-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4-cyclopentyl-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
Also Known As: 1''-Dehydropenbutolol 2-glucuronide, 1"-Dehydropenbutolol 2-glucuronide, (2S,3S,4R,5R,6S)-3-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4-cyclopentyl-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid, beta-D-Glucopyranosiduronic acid, 3-cyclopentyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl, (S)-
| Molecular Formula | C24H37NO9 |
|---|---|
| Molecular Weight | 483.25 g/mol |
| LogP | -0.9 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Exact Mass | 483.24683 |
| Heavy Atoms | 34 |
| Complexity | 674.0 |
Chemical Identifiers
| CAS Number | 112174-10-4 |
|---|---|
| SMILES | CC(C)(C)NC[C@@H](CO[C@]1([C@H](O[C@H]([C@@H]([C@@]1(C2CCCC2)O)O)OC3=CC=CC=C3)C(=O)O)O)O |
| InChIKey | VMDJVJJOOJMSID-IOBJNWKSSA-N |
Product Overview
1''-Dehydropenbutolol 2-glucuronide (CAS 112174-10-4), with molecular formula C24H37NO9 and molecular weight 483.25 g/mol. IUPAC: (2S,3S,4R,5R,6S)-3-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-4-cyclopentyl-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid.
Chemical Property Profile of 1''-Dehydropenbutolol 2-glucuronide
Property Insights of 1''-Dehydropenbutolol 2-glucuronide
The XLogP value of -0.9 indicates that 1''-Dehydropenbutolol 2-glucuronide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 158.0 Ų indicates high polarity, suggesting 1''-Dehydropenbutolol 2-glucuronide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1''-Dehydropenbutolol 2-glucuronide has 6 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1''-Dehydropenbutolol 2-glucuronide?
The CAS number of 1''-Dehydropenbutolol 2-glucuronide is 112174-10-4.
What is the molecular formula of 1''-Dehydropenbutolol 2-glucuronide?
The molecular formula of 1''-Dehydropenbutolol 2-glucuronide is C24H37NO9.
What is the molecular weight of 1''-Dehydropenbutolol 2-glucuronide?
The molecular weight of 1''-Dehydropenbutolol 2-glucuronide is 483.25 g/mol.
Where can I buy 1''-Dehydropenbutolol 2-glucuronide?
You can request a quote for 1''-Dehydropenbutolol 2-glucuronide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1''-Dehydropenbutolol 2-glucuronide?
Yes, KEHONG BIO provides custom synthesis services for 1''-Dehydropenbutolol 2-glucuronide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.