Cassinine
TL;DR: Cassinine (CAS 62948-58-7) is a chemical compound with molecular formula C44H51NO17 and molecular weight 865.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate
Also Known As: Cassinine, [(1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate, methyl (6S,7R)-6-hydroxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate, (1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0~1,21~.0~3,24~.0~7,12~]hexacosa-7,9,11-trien-25-yl benzoate, 30-Norevonimine, 8-(acetyloxy)-O6-deacetyl-8-deoxo-4-deoxy-24-ethyl-, benzoate (ester), (8.alpha.,24R)-
| Molecular Formula | C44H51NO17 |
|---|---|
| Molecular Weight | 865.32 g/mol |
| LogP | 3.5 |
| Topological Polar Surface Area | 233.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 15 |
| Exact Mass | 865.3157 |
| Heavy Atoms | 62 |
| Complexity | 1760.0 |
Chemical Identifiers
| CAS Number | 62948-58-7 |
|---|---|
| SMILES | CC[C@@H]1CCC(=O)O[C@@H]2[C@H]([C@@]34[C@@H]([C@@H]([C@H]([C@H]([C@@]3([C@H]([C@H]2OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)[C@@](O4)(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)C |
| InChIKey | DSIMUNJDGBYLQE-NGZMAJMFSA-N |
Product Overview
Cassinine (CAS 62948-58-7), with molecular formula C44H51NO17 and molecular weight 865.32 g/mol. IUPAC: [(1S,3R,13R,18R,19S,20R,21R,22S,23R,24R,25R,26R)-19,20,22,23-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate.
Chemical Property Profile of Cassinine
Property Insights of Cassinine
The XLogP value of 3.5 indicates that Cassinine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 233.0 Ų indicates high polarity, suggesting Cassinine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cassinine has 0 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cassinine?
The CAS number of Cassinine is 62948-58-7.
What is the molecular formula of Cassinine?
The molecular formula of Cassinine is C44H51NO17.
What is the molecular weight of Cassinine?
The molecular weight of Cassinine is 865.32 g/mol.
Where can I buy Cassinine?
You can request a quote for Cassinine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cassinine?
Yes, KEHONG BIO provides custom synthesis services for Cassinine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.