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MedKoo Cat#: 414944 | Name: Benzoylaconine HBr

Description:

WARNING: This product is for research use only, not for human or veterinary use.

Benzoylaconine HBr is an alkaloid isolated from Aconitum carmichaeli.

Chemical Structure

Benzoylaconine HBr
CAS#71402-60-3 (HBr)

Theoretical Analysis

MedKoo Cat#: 414944

Name: Benzoylaconine HBr

CAS#: 71402-60-3 (HBr)

Chemical Formula: C32H46BrNO10

Exact Mass: 0.0000

Molecular Weight: 684.62

Elemental Analysis: C, 56.14; H, 6.77; Br, 11.67; N, 2.05; O, 23.37

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
71402-60-3 (HBr) 466-24-0 (free base)
Synonym
Benzoylaconine hydrobromide; Benzoylaconine HBr; Isaconitine hydrobromide; Picraconitine hydrobromide
IUPAC/Chemical Name
(3R,4R,6S,7R,7aR,8R,9R,10S,11S,11aR,13R,14R)-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 hydrobromide
InChi Key
NWVIZUQVKMNDEM-XXURNOILSA-N
InChi Code
InChI=1S/C32H45NO10.BrH/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31;/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3;1H/t17-,18-,19+,20-,21?,22+,23+,24?,25+,26-,27+,29+,30-,31?,32-;/m1./s1
SMILES Code
CCN1C[C@@]2([C@@H](C[C@@H](C34[C@@H]5C[C@@]6([C@H]([C@@H]([C@@]([C@H]5[C@H]6OC(c7ccccc7)=O)(C(C14)[C@@H]([C@@H]23)OC)O)O)OC)O)OC)O)COC.Br
Appearance
Solid powder
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 684.62 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
1. Tursunkhodzhaeva, F.M., Dzhakhangirov, F.N., and Salimov, B.T. Diterpenoid alkaloids as antidotes to aconitine-type neurotoxin poisoning. Structure–activity relationship. Chem. Nat. Compd. 52(5), 849-852 (2016). 2. Wu, J.-J., Zhu, Y.-F., Guo, Z.-Z., et al. Aconitum alkaloids, the major components of Aconitum species, affect expression of multidrug resistance-associated protein 2 and breast cancer resistance protein by activating the Nrf2-mediated signalling pathway. Phytomedicine 44, 87-97 (2018). 3. Wu, J., Lin, N., Li, F., et al. Induction of P-glycoprotein expression and activity by Aconitum alkaloids: Implication for clinical drug-drug interactions. Sci. Rep. 6:25343, (2016).