219944-39-5
Product Name:
(3beta,4beta,16alpha,21beta,22alpha)-28-(Acetyloxy)-16,22,23-trihydroxy-21-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-4)]-beta-D-glucopyranosiduronic acid
Formula:
C55H86O24
Synonyms:
Aescin C;Escin IVa
Inquiry
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P270:Do not eat, drink or smoke when using this product. P271:Use only outdoors or in a well-ventilated area. P501:Dispose of contents/container to..… |
COMPUTED DESCRIPTORS
| Molecular Weight | 1131.3 g/mol |
|---|---|
| XLogP3 | 0.1 |
| Hydrogen Bond Donor Count | 13 |
| Hydrogen Bond Acceptor Count | 24 |
| Rotatable Bond Count | 16 |
| Exact Mass | 1130.55090361 g/mol |
| Monoisotopic Mass | 1130.55090361 g/mol |
| Topological Polar Surface Area | 388 Ų |
| Heavy Atom Count | 79 |
| Formal Charge | 0 |
| Complexity | 2300 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 27 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
isoescin Ia is a natural product found in Aesculus chinensis and Aesculus hippocastanum with data available.