1672-46-4
Product Name:
DIGOXIGENIN
Formula:
C23H34O5
Synonyms:
3β,12β,14β,21-Tetrahydroxy-20(22)-norcholenic acid lactone;3β,12β,14-Trihydroxy-5β,20(22)-cardenolide;5β,20(22)-Cardenolide-3β,12β,14-triol;Lanadigigenin
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Color/Form | Prisms from ethyl acetate |
|---|---|
| Melting Point | 222 °C |
| Solubility | Very soluble in ethanol and methanol; slightly soluble in chloroform |
| LogP | log Kow = 1.10 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | When heated to decomposition it emits acrid smoke and fumes. |
| Collision Cross Section | 195.1 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
| Other Experimental Properties | Prismatic rods from dilute alcohol; anhydrous as stout prisms from ethyl acetate; MP: 222 °C; Specific optical rotation = +27 deg at 20 °C/546 °C (c = 1.77 in methanol); although a 3beta-alcohol, it is not precipitated by digitonin /Digoxigenin dihydrate/ |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06 |
| Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P262:Do not get in eyes, on skin, or on clothing. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P280:Wear protective gloves/protective clothing/eye protection/face protection. |
COMPUTED DESCRIPTORS
| Molecular Weight | 390.5 g/mol |
|---|---|
| XLogP3 | 1.1 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 390.24062418 g/mol |
| Monoisotopic Mass | 390.24062418 g/mol |
| Topological Polar Surface Area | 87 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 718 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 9 |
| 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
Digoxigenin is a hydroxy steroid that consists of 5beta-cardanolide having a double bond at the 20(22)-position as well as hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It has been isolated from the plant species of the genus Digitalis. It has a role as a hapten and a plant metabolite. It is a 3beta-sterol, a 12beta-hydroxy steroid, a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It is a conjugate acid of a digoxigenin(1-). It derives from a hydride of a 5beta-cardanolide.