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1672-46-4

1672-46-4 structural image
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
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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.