HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 442004Erstellt: 3. November 2026
Dikaliumhydrogen-15α-hydroxy-2β-[[2-O-isovaleryl-3,4α-di-O-sulfonato-β-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oat
ATRACTYLOSIDE SODIUM SALT(RG) · (4α,15S)-15-Hydroxy-2β-[[2-O-(3-methyl-1-oxobutyl)-3-O,4-O-bis(potassiosulfo)-β-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oic acid · dipotassium hydrogen 15alpha-hydroxy-2beta-[[2-O-isovaleryl-3,4alpha-di-O-sulphonato-beta-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oate
https://huagongshe.com/de/chemical/442004
![Molekülstruktur von Dikaliumhydrogen-15α-hydroxy-2β-[[2-O-isovaleryl-3,4α-di-O-sulfonato-β-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oat](/img/chemical/442004.png)
Identifikatoren & physikalische Daten
| CAS No. | 17754-44-8 |
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| Summenformel | C30H44K2O16S2 |
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| Durchschnittliche Molmasse | 803 g/mol |
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| Monoisotopische Masse | 802,1344906 g/mol |
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| SMILES | C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]5OC(=O)CC(C)C)C[C@@H](C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O.[K+].[K+] |
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| InChIKey | IUCNQFHEWLYECJ-FNAJZLPOSA-L |
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| PubChem CID | 442004 |
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| ChEMBL | CHEMBL499815 |
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| ChEBI | CHEBI:2913 |
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| EC No. | 241-744-8 |
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| DTXSID | DTXSID201339886 |
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| Lokaler Name | Dikaliumhydrogen-15α-hydroxy-2β-[[2-O-isovaleryl-3,4α-di-O-sulfonato-β-D-glucopyranosyl]oxy]-19-norkaur-16-en-18-oat |
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Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 272 |
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| H-Brücken-Donoren | 3 |
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| H-Brücken-Akzeptoren | 16 |
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| Frei drehbare Bindungen | 10 |
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| Schwere Atome | 50 |
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| Formalladung | 0 |
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| Komplexität | 1.440 |
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| Schmelzpunkt | 157-158 °C (decomp) |
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| Lagerbedingungen | -20°C |
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| Aggregatzustand | solid |
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| InChIKey | IUCNQFHEWLYECJ-FNAJZLPOSA-L |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, 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. |
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| Hazard Classes and Categories | Acute Tox. 3 (100%) |
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| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)atractylosideDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
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| Wassergefährdungsklasse (WGK) | WGK 3 |
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| Toxizität | LD50 i.m. in rats: 431 mg/kg (Cascio) |
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| Lagerklasse | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
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| Gefahrenklasse | Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral |
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