Cimicifugoside
TL;DR: Cimicifugoside (CAS 66176-93-0) is a chemical compound with molecular formula C37H54O11 and molecular weight 674.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
Also Known As: Cimicifugoside, Prim-O-glucosylcimifygin, I07-0299, 2-AMINO-2-(2-CHLOROPHENYL)CYCLOHEXANONEHYDROCHLORIDE, [(1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-Hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
| Molecular Formula | C37H54O11 |
|---|---|
| Molecular Weight | 674.37 g/mol |
| LogP | 2.6 |
| Topological Polar Surface Area | 157.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 4 |
| Exact Mass | 674.36664 |
| Heavy Atoms | 48 |
| Complexity | 1450.0 |
Chemical Identifiers
| CAS Number | 66176-93-0 |
|---|---|
| SMILES | C[C@@H]1CC2(C3C(O3)(C(O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C |
| InChIKey | XUJMHSCMPCZWOV-UJAIUVFWSA-N |
Product Overview
Cimicifugoside (CAS 66176-93-0), with molecular formula C37H54O11 and molecular weight 674.37 g/mol. IUPAC: [(1'S,3'R,4'R,5'R,6'R,10'S,12'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate.
Chemical Property Profile of Cimicifugoside
Property Insights of Cimicifugoside
The XLogP value of 2.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Cimicifugoside. The TPSA of 157.0 Ų indicates high polarity, suggesting Cimicifugoside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Cimicifugoside has 4 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Cimicifugoside?
The CAS number of Cimicifugoside is 66176-93-0.
What is the molecular formula of Cimicifugoside?
The molecular formula of Cimicifugoside is C37H54O11.
What is the molecular weight of Cimicifugoside?
The molecular weight of Cimicifugoside is 674.37 g/mol.
Where can I buy Cimicifugoside?
You can request a quote for Cimicifugoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Cimicifugoside?
Yes, KEHONG BIO provides custom synthesis services for Cimicifugoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.