Gratioside
TL;DR: Gratioside (CAS 11024-39-8) is a chemical compound with molecular formula C42H68O14 and molecular weight 796.46 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S,8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
Also Known As: Gratioside, Gratiolin, GRATIOSIDE [MI], Glucoside, gratiogenin, beta-D-, 19-Norlanost-5-en-11-one, 20,24-epoxy-3,25-bis(beta-D-glucopyranosyloxy)-9-methyl-, (3beta,9beta,10alpha,24S)-
| Molecular Formula | C42H68O14 |
|---|---|
| Molecular Weight | 796.46 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 225.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 8 |
| Exact Mass | 796.4609 |
| Heavy Atoms | 56 |
| Complexity | 1520.0 |
Chemical Identifiers
| CAS Number | 11024-39-8 |
|---|---|
| SMILES | C[C@]1(CC[C@H](O1)C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C |
| InChIKey | MEOQGLVBDBQZTF-LPXUVMGASA-N |
Product Overview
Gratioside (CAS 11024-39-8), with molecular formula C42H68O14 and molecular weight 796.46 g/mol. IUPAC: (3S,8S,9R,10R,13R,14S,17S)-4,4,9,13,14-pentamethyl-17-[(2S,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.
Chemical Property Profile of Gratioside
Property Insights of Gratioside
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gratioside. The TPSA of 225.0 Ų indicates high polarity, suggesting Gratioside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gratioside has 8 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gratioside?
The CAS number of Gratioside is 11024-39-8.
What is the molecular formula of Gratioside?
The molecular formula of Gratioside is C42H68O14.
What is the molecular weight of Gratioside?
The molecular weight of Gratioside is 796.46 g/mol.
Where can I buy Gratioside?
You can request a quote for Gratioside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gratioside?
Yes, KEHONG BIO provides custom synthesis services for Gratioside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.