![Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- structure](/static/products/1297/129761-12-2.webp)
Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-
TL;DR: Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- (CAS 129761-12-2) is a chemical compound with molecular formula C39H49NO23 and molecular weight 899.27 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[5-[6-[[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Also Known As: Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-, Benzeneacetonitrile, I+/--[[O-5-O-[(2E)-3-[4-(I(2)-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-I(2)-D-furanosyl-(1a4)-O-I(2)-D-xylopyranosyl-(1a6)-I(2)-D-glucopyranosyl]oxy]-3-hydroxy-, (I+/-S)-
| Molecular Formula | C39H49NO23 |
|---|---|
| Molecular Weight | 899.27 g/mol |
| LogP | -4.6 |
| Topological Polar Surface Area | 387.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 16 |
| Exact Mass | 899.26953 |
| Heavy Atoms | 63 |
| Complexity | 1550.0 |
Chemical Identifiers
| CAS Number | 129761-12-2 |
|---|---|
| SMILES | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C#N)C3=CC(=CC=C3)O)O)O)O)O)O)OC4C(C(CO4)(COC(=O)C=CC5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O |
| InChIKey | TZFKCHSUEPOYIV-UHFFFAOYSA-N |
Product Overview
Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- (CAS 129761-12-2), with molecular formula C39H49NO23 and molecular weight 899.27 g/mol. IUPAC: [5-[6-[[6-[cyano-(3-hydroxyphenyl)methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 3-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate.
Chemical Property Profile of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-
Property Insights of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-
The XLogP value of -4.6 indicates that Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 387.0 Ų indicates high polarity, suggesting Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- has 13 hydrogen bond donor(s) and 24 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-?
The CAS number of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- is 129761-12-2.
What is the molecular formula of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-?
The molecular formula of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- is C39H49NO23.
What is the molecular weight of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-?
The molecular weight of Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- is 899.27 g/mol.
Where can I buy Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-?
You can request a quote for Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)-?
Yes, KEHONG BIO provides custom synthesis services for Benzeneacetonitrile, alpha-[[O-5-O-[(2E)-3-[4-(beta-D-glucopyranosyloxy)-3-hydroxyphenyl]-1-oxo-2-propenyl]-D-apio-beta-D-furanosyl-(1-->4)-O-beta-D-xylopyranosyl-(1-->6)-beta-D-glucopyranosyl]oxy]-3-hydroxy-, (alphaS)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.