Digoxigenin 3,12-diacetate

Base Information Edit

Chemical Name:Digoxigenin 3,12-diacetate
CAS No.:6078-59-7
Molecular Formula:C₂₇H₃₈O₇
Molecular Weight:474.595
Hs Code.:
European Community (EC) Number:637-406-8
Metabolomics Workbench ID:62818
Nikkaji Number:J72.669I
Wikidata:Q27132659
Mol file:6078-59-7.mol

Synonyms:digoxigenin 3,12-diacetate;Digoxigenin diacetate;3,12-Diacetyldigoxigenin;DIGOXIGENIN-3,12-DIACETATE;3-beta,12-beta,14-Trihydroxy-5-beta-card-20(22)-enolide 3,12-diacetate;(3beta,5beta,12beta)-3,12-diacetoxy-14-hydroxycard-20(22)-enolide;3beta,12beta-diacetoxy-14-hydroxy-5beta,14beta-card-20(22)-enolide;[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate;SCHEMBL21578321;CHEBI:63498;Q27132659

Suppliers and Price of Digoxigenin 3,12-diacetate

Supply Marketing:Edit

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
DIGOXIGENIN-3,12-DIACETATE 98.00%
0.1G
$ 1457.50

Total 1 raw suppliers

Chemical Property of Digoxigenin 3,12-diacetate Edit

Chemical Property:

Vapor Pressure:2.46E-16mmHg at 25°C
Melting Point:223°C
Boiling Point:589.2°C at 760 mmHg
Flash Point:190.9°C
PSA：99.13000
Density:1.24g/cm³
LogP:3.71670
XLogP3:2.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:5
Exact Mass:474.26175355
Heavy Atom Count:34
Complexity:926

Purity/Quality:

98% ^*data from raw suppliers

DIGOXIGENIN-3,12-DIACETATE 98.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:T+
Statements: 26/27/28
Safety Statements: 23-36/37/39-45

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(=O)OC1CCC2(C(C1)CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)OC(=O)C)C
Isomeric SMILES:CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)C)C

Technology Process of Digoxigenin 3,12-diacetate

There total 10 articles about Digoxigenin 3,12-diacetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 79.0%

: 108-24-7
acetic anhydride

: 1672-46-4
digoxigenin

: 6078-59-7
3,12-Diacetyl-digoxingenin

Guidance literature:: With pyridine; dmap; at 20 - 30 ℃; for 20h; Inert atmosphere;

Reference yield:

: 119254-76-1
3β,12β-Diacetoxy-14,21ξ-epoxy-5β,14β-card-20(22)-enolid

: 6078-59-7
3,12-Diacetyl-digoxingenin

Guidance literature:: With sodium tetrahydroborate; In methanol; water; for 0.5h; Ambient temperature;

Reference yield:

: 53297-14-6
17β-(Fur-3-yl)-5β,14β-androstan-3β,12β,14-triol

: 6078-59-7
3,12-Diacetyl-digoxingenin

Guidance literature:: Multi-step reaction with 3 steps

1: 86.5 percent / pyridine / 30 h / Ambient temperature

2: 29.2 percent / Jones-reagent / acetone / 0 °C

3: NaBH₄ / methanol; H₂O / 0.5 h / Ambient temperature

With pyridine; sodium tetrahydroborate; Jones-reagent; In methanol; water; acetone;