Basic information
- CAS
77181-26-1- Standard SMILES
CCN1CC2(COC)C(OC(C)=O)CC(OC)C34[C@@H]5C[C@@]6(O)C(OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)(C(C(OC)[C@H]23)[C@@H]14)C(O)[C@@H]6OC- InChIKey
RIPYIJVYDYCPKW-WEVHBWGYSA-N- Molecular formula
- C36H49NO12
- Average molar mass
- 687.8 g/mol
- Monoisotopic mass
- 687.325476
Overview
3-Acetylaconitine has been reported in Aconitum kusnezoffii with data available.
Names & identifiers
- Preferred name
- Aconitine 3-monoacetate
- IUPAC
- [(2R,3R,5R,6S,8R,10R,17S)-8,14-diacetyloxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
- English name
- Acetylaconitine
- Molecular formula
- C36H49NO12
- Molecular weight
- 687.78
Names & synonyms
Aconitine 3-acetateAconitine 3-monoacetateUNII-N8Y4AH95JLAconitane-3,8,13,14,15-pentol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 14-benzoate 3,8-diacetate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-Flaconitine3-acetylaconitineAceaconitineACETYLCONITINEAcetylaconitineFlaconitine, 10 mM in DMSOFlaconitine (AcetylaconitineAcetylaconitine Solution, 100ppm
Database identifiers
- CAS
77181-26-1- PubChem CID
- 53595
- DTXSID
DTXSID60998439
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 13
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,320
Physicochemical properties
- Melting point
- 196 · 196-197 °C
- Boiling point
- 715.9 · 715.9±60.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Acetone: soluble; Chloroform: soluble; Dichloromethane: soluble; DMSO: soluble; Ethyl Acetate: soluble
- form
- A solid
- pka
- 12.09 · 12.09±0.70(Predicted)
- color
- White to off-white
- InChIKey
- RIPYIJVYDYCPKW-YFUQQEJXNA-N
- CAS DataBase Reference
- 77181 · 77181-26-1
- FDA UNII
- 8 Y4AH95JL · N8Y4AH95JL
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 300 · H300
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- Hazard statements
- H300
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
DescriptionAcetylaconitine is a chemical substance whose molecular formula is C36H49NO12. Acetyl aconitine analgesia is a neurological drug, the effect is far stronger than morphine and aspirin, especially its slow onset, but long-lasting.
UsesAcetylaconitine can be used for all kinds of moderate pain, frozen shoulder, cervical spondylosis, rheumatoid arthritis, rheumatoid arthritis, low back pain and sprain, trigeminal neuralgia, sciatica, herpes zoster, pain after minor surgery.
Suppliers100 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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