3-(3-Chloropropionyl)cassaine sulfate
TL;DR: 3-(3-Chloropropionyl)cassaine sulfate (CAS 59614-20-9) is a chemical compound with molecular formula C27H44ClNO9S and molecular weight 593.24 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,4aS,7E)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-chloropropanoate;sulfuric acid
Also Known As: 3-(3-Chloropropionyl)cassaine sulfate, 8-beta-Podocarpane-delta(sup 13,alpha)-acetic acid, 3-beta-(3-chloropropionyl)-14-alpha-methyl-7-oxo-, 2-(dimethylamino)ethyl ester, sulfate, [(2R,4aS,7E)-7-[2-(2-dimethylaminoethyloxy)-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-chloropropanoate; sulfuric acid, Propanoic acid, 3-chloro-, 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]tetradecahydro-1,1,4a,8-tetramethyl-9-oxo-2-phenanthrenyl ester, [2S-(2.alpha.,4a.alpha.,4b.beta.,7E,8.beta.,8a.alpha.,10a.beta.)]-, sulfate (1:1)
| Molecular Formula | C27H44ClNO9S |
|---|---|
| Molecular Weight | 593.24 g/mol |
| LogP | 3.9831 |
| Topological Polar Surface Area | 147.51 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 593.24255 |
| Heavy Atoms | 39 |
| Complexity | 1033.8579 |
Chemical Identifiers
| CAS Number | 59614-20-9 |
|---|---|
| SMILES | CC\1C2C(CC/C1=C\C(=O)OCCN(C)C)[C@@]3(CC[C@H](C(C3CC2=O)(C)C)OC(=O)CCCl)C.OS(=O)(=O)O |
Product Overview
3-(3-Chloropropionyl)cassaine sulfate (CAS 59614-20-9), with molecular formula C27H44ClNO9S and molecular weight 593.24 g/mol. IUPAC: [(2R,4aS,7E)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-chloropropanoate;sulfuric acid.
Chemical Property Profile of 3-(3-Chloropropionyl)cassaine sulfate
Property Insights of 3-(3-Chloropropionyl)cassaine sulfate
The XLogP value of 3.9831 indicates that 3-(3-Chloropropionyl)cassaine sulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 147.51 Ų indicates high polarity, suggesting 3-(3-Chloropropionyl)cassaine sulfate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-(3-Chloropropionyl)cassaine sulfate has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-(3-Chloropropionyl)cassaine sulfate?
The CAS number of 3-(3-Chloropropionyl)cassaine sulfate is 59614-20-9.
What is the molecular formula of 3-(3-Chloropropionyl)cassaine sulfate?
The molecular formula of 3-(3-Chloropropionyl)cassaine sulfate is C27H44ClNO9S.
What is the molecular weight of 3-(3-Chloropropionyl)cassaine sulfate?
The molecular weight of 3-(3-Chloropropionyl)cassaine sulfate is 593.24 g/mol.
Where can I buy 3-(3-Chloropropionyl)cassaine sulfate?
You can request a quote for 3-(3-Chloropropionyl)cassaine sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(3-Chloropropionyl)cassaine sulfate?
Yes, KEHONG BIO provides custom synthesis services for 3-(3-Chloropropionyl)cassaine sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.