508-75-8
Product Name:
CONVALLATOXIN
Formula:
C29H42O10
Synonyms:
3β,5α,14-Trihydroxy-19-oxo-5β,20(22)-cardenolide 3-(6-deoxy-α-L -mannopyranoside);Strophanthidin α-L -rhamnopyranoside
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid; [Merck Index] |
|---|---|
| Color/Form | Prisms from methanol + ether |
| Melting Point | 235-242 °C |
| Solubility | Slightly soluble in water |
| LogP | log Kow = -0.28 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Optical Rotation | Specific optical rotation: -1.7 deg deg at 22 °C/D (c = 0.65 in methanol); -9.4 deg 3 deg at 25 °C/D (c = 0.65 in dioxane) |
| Decomposition | Hazardous decomposition products formed under fire conditions. - Carbon oxides |
| Collision Cross Section | 238.1 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Other Experimental Properties | /Tests positive for/ Legal's Reaction /SRP: "Legal's test for acetone consists of adding the the liquid a few drops of a solution of sodium nitroprusside, followed by caustic alkali; a red coloration is produced, and gradually diminishes, but deepens to carmine on treatment with excess glacial acetic acid" J Chem Soc (London) 72 Part 2. Analytical Chemistry, page 467. Jan 1, 1897/ |
| Chemical Classes | Biological Agents -> Plant Toxins |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P310:IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician. |
COMPUTED DESCRIPTORS
| Molecular Weight | 550.6 g/mol |
|---|---|
| XLogP3 | -0.7 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 4 |
| Exact Mass | 550.27779753 g/mol |
| Monoisotopic Mass | 550.27779753 g/mol |
| Topological Polar Surface Area | 163 Ų |
| Heavy Atom Count | 39 |
| Formal Charge | 0 |
| Complexity | 1050 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 13 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Convallatoxin is a cardenolide glycoside that consists of strophanthidin having a 6-deoxy-alpha-L-mannopyranosyl (L-rhamnosyl) group attached at position 3. It has a role as a vasodilator agent and a metabolite. It is an alpha-L-rhamnoside, a 19-oxo steroid, a 14beta-hydroxy steroid, a 5beta-hydroxy steroid, a steroid lactone and a steroid aldehyde. It is functionally related to a strophanthidin.