Hypaconitine
Grundinformationen
- CAS
6900-87-4- Standard-SMILES
COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC- InChIKey
FIDOCHXHMJHKRW-FBYRGYIKSA-N- Summenformel
- C33H45NO10
- Durchschnittliche Molmasse
- 615,7 g/mol
- Monoisotopische Masse
- 615,30434663
Überblick
Hypaconitine has been reported in Aconitum japonicum, Aconitum, and other organisms with data available.
Namen und Bezeichner
- Bevorzugter Name
- Hypaconitine
- IUPAC
- [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
- Englischer Name
- Hypaconitine
- Summenformel
- C33H45NO10
- Molmasse
- 615.71
Namen und Synonyme
Hypaconitine6900-87-45207313N6EDTXSID50988763RefChem:147355DTXCID501415897aconitane-8,13,14,15-tetrol, 1,6,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,15alpha,16beta)-((1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) benzoateMFCD11041032UNII-5207313N6E16,16-trimethoxy-4-(methoxymethyl)-20-methyl-,8-acetate benzoate; (1-|A,6-|A,14-|A,15-|A,16-|A)-aconitane-8,13,14,15-tetraolNCGC00482991-01
Weitere Namen anzeigen
HypaconitiJapaconitine CJapaconitine B1Japaconitine C1Hypaconitine-RMHypaconitine,98%DEOXYMESACONITINEHypaconitine 6900-87-4Hypaconitine USP/EP/BP
H97598beta-Acetoxy-14alpha-benzoyloxy-N-methyl-13beta,15alpha-dihydroxy- 1alpha,6alpha,16beta-trimethoxy-4beta-(methoxymethyl)aconitaneAconitane-8,13,14,15-tetraol, 16,16-trimethoxy-4-(methoxymethyl)-20-methyl-, 8-acetate benzoate, (1-alpha,6-alpha,14-alpha,15-alpha,16-beta)-ACONITANE-8,13,14,15-TETROL, 1,6,16-TRIMETHOXY-4-(METHOXYMETHYL)-20-METHYL-, 8-ACETATE 14-BENZOATE, (1.ALPHA.,6.ALPHA.,14.ALPHA.,15.ALPHA.,16.BETA.)-
Datenbank-Bezeichner
- CAS
6900-87-4- PubChem CID
- 91973803
- ChEMBL
CHEMBL400315- UNII
- 5207313N6E
- EC Number
- 683-141-6
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,9
- Polarare Oberfläche (TPSA)
- 133 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 11
- Frei drehbare Bindungen
- 10
- Schwere Atome
- 44
- Formalladung
- 0
- Komplexität
- 1.160
Physikochemische Eigenschaften
- Schmelzpunkt
- 197 · 197~198℃
- Siedepunkt
- 671.3 · 671.3±55.0 °C(Predicted)
- Dichte
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- Löslichkeit
- 15 mg/mL; · DMF: 15mg/mL; DMF:PBS (pH 7.2) (1:4): 0.2mg/mL; DMSO: 10mg/mL; Ethanol: 5mg/mL
- Aggregatzustand
- A solid
- pka
- 12.21 · 12.21±0.70(Predicted)
- Farbe
- White to off-white
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300+H330 (50%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation]
P260, P264, P270, P271, P284, P301+P316, P304+P340, P316, P320, P321, P330, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Sicherheitsdaten
- ridadr
- 1544
- hs_code
- 29399990
- safety_code
- 24/25
- hazard_class
- 6.1(a)
- packing_group
- I
Chemie und Industrie
Anwendungen
VerwendenAn Aconitine (A189875) analog. Aconitine alkaloid pharmacokinetic analgesic. A highly poisonous, neurotoxic alkaloid.
Anbieter100 Anbieter
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