Digitoxigenin-3-beta-L-glucosylglycyl ester
TL;DR: Digitoxigenin-3-beta-L-glucosylglycyl ester (CAS 81072-27-7) is a chemical compound with molecular formula C31H47NO10 and molecular weight 593.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(2,3,4,5,6-pentahydroxyhexylideneamino)acetate
Also Known As: Digitoxigenin-3-beta-L-glucosylglycyl ester, Digitoxigenin-3-beta-N-D-(+)-glucosylglycyl ester, Glycine, N-D-glucosyl-, 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide, Glycine, N-L-glucosyl-, 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide, [14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,
| Molecular Formula | C31H47NO10 |
|---|---|
| Molecular Weight | 593.32 g/mol |
| LogP | 0.6619 |
| Topological Polar Surface Area | 186.34 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 593.32 |
| Heavy Atoms | 42 |
| Complexity | 1095.5873 |
Chemical Identifiers
| CAS Number | 81072-27-7 |
|---|---|
| SMILES | CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC(=O)CN=CC(C(C(C(CO)O)O)O)O |
Product Overview
Digitoxigenin-3-beta-L-glucosylglycyl ester (CAS 81072-27-7), with molecular formula C31H47NO10 and molecular weight 593.32 g/mol. IUPAC: [14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(2,3,4,5,6-pentahydroxyhexylideneamino)acetate.
Chemical Property Profile of Digitoxigenin-3-beta-L-glucosylglycyl ester
Property Insights of Digitoxigenin-3-beta-L-glucosylglycyl ester
The XLogP value of 0.6619 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Digitoxigenin-3-beta-L-glucosylglycyl ester. The TPSA of 186.34 Ų indicates high polarity, suggesting Digitoxigenin-3-beta-L-glucosylglycyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Digitoxigenin-3-beta-L-glucosylglycyl ester has 6 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 Digitoxigenin-3-beta-L-glucosylglycyl ester?
The CAS number of Digitoxigenin-3-beta-L-glucosylglycyl ester is 81072-27-7.
What is the molecular formula of Digitoxigenin-3-beta-L-glucosylglycyl ester?
The molecular formula of Digitoxigenin-3-beta-L-glucosylglycyl ester is C31H47NO10.
What is the molecular weight of Digitoxigenin-3-beta-L-glucosylglycyl ester?
The molecular weight of Digitoxigenin-3-beta-L-glucosylglycyl ester is 593.32 g/mol.
Where can I buy Digitoxigenin-3-beta-L-glucosylglycyl ester?
You can request a quote for Digitoxigenin-3-beta-L-glucosylglycyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Digitoxigenin-3-beta-L-glucosylglycyl ester?
Yes, KEHONG BIO provides custom synthesis services for Digitoxigenin-3-beta-L-glucosylglycyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.