Basic information
- CAS
19855-40-4- Standard SMILES
C[C@H]1O[C@H](O[C@H]2C[C@@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CCC54O)C3)O[C@H](C)[C@H]2O[C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O- InChIKey
WJOCFXCSQDOQQR-MIKBVDKDSA-N- Molecular formula
- C47H74O18
- Average molar mass
- 927.1 g/mol
- Monoisotopic mass
- 926.48751551
Overview
Purpurea glycoside A has been reported in Digitalis purpurea, Digitalis lanata, and other organisms with data available.
Names & identifiers
- Preferred name
- purpurea glycoside A
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2S,4S,5R,6R)-5-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-[(2R,4S,5R,6R)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- deacetyllanatoside A
- Molecular formula
- C47H74O18
- Molecular weight
- 927.09
Names & synonyms
Purpurea glycoside AGlucodigitoxinDesacetyldigilanide APurpureaglykosid A [German]Lanatoside A, deacetyl-Purpureaglykosid ADesacetyl-lanatosid ADesacetyl-lanatosid A [German]EINECS 243-374-2BRN 00781275-18-03-00355 (Beilstein Handbook Reference)5-beta-Card-20(22)-enolide, 3-beta-((O-beta-D-glucopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-
Show more names
Purpureaglycoside A CRSDeacetylanatoside Adeacetyllanatoside ADesacetyllanatoside A3β-[[4-O-[4-O-(4-O-β-D-Glucopyranosyl-2,6-dideoxy-β-D-ribo-hexopyranosyl)-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-14-hydroxy-5β-card-20(22)-enolideCard-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3β,5β)-
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 262 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 10
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,720
Physicochemical properties
- Density
- 1.4 · 1.40±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 12.89 · 12.89±0.70(Predicted)
- Major Application
- pharmaceutical (small molecule)
- InChIKey
- WJOCFXCSQDOQQR-MIKBVDKDSA-N
- FDA UNII
- 9 D69XZ4TF · L9D69XZ4TF
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 6 · GHS06,GHS08
- Signal word
- Danger
- Hazard statements
- 301 · H301+H331-H373
- Precautionary statements
- 260 · P260-P264-P301+P310+P330-P304+P340+P311-P314-P403+P233
- WGK Germany
- 3 · WGK 3
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 InhalationAcute · Acute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H331 (100%): Toxic if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P260, P261, P264, P270, P271, P301+P316, P304+P340, P316, P319, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- WGK 3
- Toxicity
- cat,LD50,intravenous,330ug/kg (0.33mg/kg),"Die Herzwirksamen Glykoside," Baumgarten, G., and W. Forster, Leipzig, Ger. Dem. Rep., VEB Georg Thieme, 1963Vol. -, Pg. 193, 1963.
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS08
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301+H331-H373
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralSTOT RE 2
- Precautionary statements
- P260-P264-P301+P310+P330-P304+P340+P311-P314-P403+P233
Chemistry & industry
Applications
UsesPurpureaglycoside A EP Reference standard, intended for use in laboratory tests only as specifically prescribed in the European Pharmacopoeia.
Suppliers5 total
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
湖北齐飞医药化工有限公司027-59322506 18071128681 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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