Smilageninoside
TL;DR: Smilageninoside (CAS 138831-68-2) is a chemical compound with molecular formula C39H64O13 and molecular weight 740.43 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Also Known As: Smilageninoside, 4-(4-Phenoxyphenoxy)phthalonitrile, Spirostan-3-yl 2-O-hexopyranosylhexopyranoside, Smilagenin 3-O-(beta-D-glucopyranosyl 1-2)-beta-D-mannopyranoside, (8xi,9xi,14xi,25R)-22xi-Spirostan-3-yl 2-O-beta-D-glucopyranosyl-beta-D-mannopyranoside
| Molecular Formula | C39H64O13 |
|---|---|
| Molecular Weight | 740.43 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 197.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 6 |
| Exact Mass | 740.4347 |
| Heavy Atoms | 52 |
| Complexity | 1270.0 |
Chemical Identifiers
| CAS Number | 138831-68-2 |
|---|---|
| SMILES | C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CCC6[C@@]5(CCC(C6)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)OC1 |
| InChIKey | MMTWXUQMLQGAPC-ZKXXMABPSA-N |
Product Overview
Smilageninoside (CAS 138831-68-2), with molecular formula C39H64O13 and molecular weight 740.43 g/mol. IUPAC: (2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4S,5'R,7S,8R,9S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
Chemical Property Profile of Smilageninoside
Property Insights of Smilageninoside
The XLogP value of 3.3 indicates that Smilageninoside is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 197.0 Ų indicates high polarity, suggesting Smilageninoside may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Smilageninoside has 7 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Smilageninoside?
The CAS number of Smilageninoside is 138831-68-2.
What is the molecular formula of Smilageninoside?
The molecular formula of Smilageninoside is C39H64O13.
What is the molecular weight of Smilageninoside?
The molecular weight of Smilageninoside is 740.43 g/mol.
Where can I buy Smilageninoside?
You can request a quote for Smilageninoside directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Smilageninoside?
Yes, KEHONG BIO provides custom synthesis services for Smilageninoside and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.