Gracillin
TL;DR: Gracillin (CAS 21853-83-8) is a chemical compound with molecular formula C45H72O17 and molecular weight 884.48 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Also Known As: Gracillin, escin Ia, Gracillin (Standard), Diosgenin 3-O-beta-gracillimatrioside, GRACILLIN (REFERENCE GRADE)
| Molecular Formula | C45H72O17 |
|---|---|
| Molecular Weight | 884.48 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 256.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 8 |
| Exact Mass | 884.4769 |
| Heavy Atoms | 62 |
| Complexity | 1620.0 |
Chemical Identifiers
| CAS Number | 21853-83-8 |
|---|---|
| SMILES | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1 |
| InChIKey | YQEMAEKYNNOCBY-IEMDQPGHSA-N |
Product Overview
Gracillin (CAS 21853-83-8), with molecular formula C45H72O17 and molecular weight 884.48 g/mol. IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
Chemical Property Profile of Gracillin
Property Insights of Gracillin
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Gracillin. The TPSA of 256.0 Ų indicates high polarity, suggesting Gracillin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Gracillin has 9 hydrogen bond donor(s) and 17 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Gracillin?
The CAS number of Gracillin is 21853-83-8.
What is the molecular formula of Gracillin?
The molecular formula of Gracillin is C45H72O17.
What is the molecular weight of Gracillin?
The molecular weight of Gracillin is 884.48 g/mol.
Where can I buy Gracillin?
You can request a quote for Gracillin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Gracillin?
Yes, KEHONG BIO provides custom synthesis services for Gracillin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.