Castanospermine, 6-O-(3-methylbenzoyl)-
TL;DR: Castanospermine, 6-O-(3-methylbenzoyl)- (CAS 121104-90-3) is a chemical compound with molecular formula C16H21NO5 and molecular weight 307.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate
Also Known As: Castanospermine, 6-O- deriv, MDL 29,435, Castanospermine, 6-O-(3-methylbenzoyl)-, 6-O-(3-Methylbenzoyl)castanospermine, 1,7,8-Trihydroxyoctahydroindolizin-6-yl 3-methylbenzoate
| Molecular Formula | C16H21NO5 |
|---|---|
| Molecular Weight | 307.14 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 90.2 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 307.14197 |
| Heavy Atoms | 22 |
| Complexity | 417.0 |
Chemical Identifiers
| CAS Number | 121104-90-3 |
|---|---|
| SMILES | CC1=CC(=CC=C1)C(=O)O[C@H]2CN3CC[C@@H]([C@@H]3[C@H]([C@@H]2O)O)O |
| InChIKey | RYYFYLNAGNVQNG-VQJWOFKYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Castanospermine, 6-O-(3-methylbenzoyl)- (CAS 121104-90-3), with molecular formula C16H21NO5 and molecular weight 307.14 g/mol. IUPAC: [(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl] 3-methylbenzoate.
Chemical Property Profile of Castanospermine, 6-O-(3-methylbenzoyl)-
Property Insights of Castanospermine, 6-O-(3-methylbenzoyl)-
The XLogP value of 0.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Castanospermine, 6-O-(3-methylbenzoyl)-. The TPSA of 90.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Castanospermine, 6-O-(3-methylbenzoyl)-. Following Lipinski's Rule of Five, Castanospermine, 6-O-(3-methylbenzoyl)- has 3 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Castanospermine, 6-O-(3-methylbenzoyl)-?
The CAS number of Castanospermine, 6-O-(3-methylbenzoyl)- is 121104-90-3.
What is the molecular formula of Castanospermine, 6-O-(3-methylbenzoyl)-?
The molecular formula of Castanospermine, 6-O-(3-methylbenzoyl)- is C16H21NO5.
What is the molecular weight of Castanospermine, 6-O-(3-methylbenzoyl)-?
The molecular weight of Castanospermine, 6-O-(3-methylbenzoyl)- is 307.14 g/mol.
Where can I buy Castanospermine, 6-O-(3-methylbenzoyl)-?
You can request a quote for Castanospermine, 6-O-(3-methylbenzoyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Castanospermine, 6-O-(3-methylbenzoyl)-?
Yes, KEHONG BIO provides custom synthesis services for Castanospermine, 6-O-(3-methylbenzoyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.