Basic information
- CAS
466-24-0- Standard SMILES
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@@]1(O)[C@@H](O)[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1C2OC(=O)c1ccccc1- InChIKey
DHJXZSFKLJCHLH-ZAQOXDNJSA-N- Molecular formula
- C32H45NO10
- Average molar mass
- 603.7 g/mol
- Monoisotopic mass
- 603.30434663
Overview
[(2R,3R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has been reported in Aconitum flavum, Aconitum polyschistum, and other organisms with data available.
Names & identifiers
- Preferred name
- (3R,4R,6S,7R,7aR,8S,9R,10S,11S,11aR,13R,14S)-1-Ethyl-4,9,11,11a-tetrahydroxy-6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-2H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-8-yl benzoate
- IUPAC
- [(2R,3R,5R,6S,7S,8R,13R,14R,16S,17S,18R)-11-ethyl-5,7,8,14-tetrahydroxy-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
- benzoylaconine
- Molecular formula
- C32H45NO10
- Molecular weight
- 603.7
Names & synonyms
(3R,4R,6S,7R,7aR,8S,9R,10S,11S,11aR,13R,14S)-1-Ethyl-4,9,11,11a-tetrahydroxy-6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-2H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-8-yl benzoateBenzoylaconitine14-BenzoylaconineIsaconitinePikraconitinPicraconitineenzoylaconitineBenzoylaconine,98%Aconine 14-benzoate14-O-Benzoylaconine8-O-deacetylaconitine
Database identifiers
- CAS
466-24-0- PubChem CID
- 146014635
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,100
Physicochemical properties
- Melting point
- 130 °C · 130°C
- Boiling point
- 652.37 °C · 652.37°C (rough estimate)
- Density
- 1.4 · 1.40
- refractive index
- 1.631 · 1.6310 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- 25 mg/ml; · DMF: 25 mg/ml; DMSO: 20 mg/ml; Ethanol: 25 mg/ml; PBS (pH 7.2): 10 mg/ml
- form
- A crystalline solid
- pka
- 11.94 · 11.94±0.70(Predicted)
- color
- White to light yellow
- InChIKey
- DHJXZSFKLJCHLH-UGVCADCUNA-N
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 369 U7A6HXD · 369U7A6HXD
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-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
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P330-P302+P352-P321-P304+P340-P305+P351+P338-P332+P313-P362+P364-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
UsesBenzoylaconine is a diterpenoid alkaloid that was discovered as antidote to aconitine-type neurotoxin poisoning.
Upstream & downstream products
Upstream raw materials
Suppliers100 total
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]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
成都曼思特生物科技有限公司18010516991 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
云南西力生物技术股份有限公司0871-65217109 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
成都普睿法药物研发有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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