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benzoylaconine

CAS No.:
466-24-0
Catalog Number:
AG00DB87
Molecular Formula:
C32H45NO10
Molecular Weight:
603.7004
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥95%
1 week
United States
$105
- +
5mg
99%
1 week
United States
$196
- +
10mg
99%
1 week
United States
$293
- +
Product Description
Catalog Number:
AG00DB87
Chemical Name:
benzoylaconine
CAS Number:
466-24-0
Molecular Formula:
C32H45NO10
Molecular Weight:
603.7004
MDL Number:
MFCD01704309
IUPAC Name:
[(1S,2R,3R,4R,5R,6S,7S,8R,9R,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
InChI:
InChI=1S/C32H45NO10/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/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1
InChI Key:
DHJXZSFKLJCHLH-KYSNEVMMSA-N
SMILES:
COC[C@@]12CN(CC)C3C4([C@@H]2[C@@H](OC)C3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC
Properties
Complexity:
1100  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
14  
Defined Bond Stereocenter Count:
0
Exact Mass:
603.304g/mol
Formal Charge:
0
Heavy Atom Count:
43  
Hydrogen Bond Acceptor Count:
11  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
603.709g/mol
Monoisotopic Mass:
603.304g/mol
Rotatable Bond Count:
9  
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3  
Literature
Title Journal
The role of efflux transporters on the transport of highly toxic aconitine, mesaconitine, hypaconitine, and their hydrolysates, as determined in cultured Caco-2 and transfected MDCKII cells. Toxicology letters 20130204
Hemisynthesis and antiproliferative properties of mono-[O-(14-benzoylaconine-8-yl)]esters and bis-[O-(14-benzoylaconine-8-yl)]esters. European journal of medicinal chemistry 20120801
Development and validation of a rapid capillary zone electrophoresis method for the determination of aconite alkaloids in aconite roots. Phytochemical analysis : PCA 20100101
Simultaneous quantitation of aconitine, mesaconitine, hypaconitine, benzoylaconine, benzoylmesaconine and benzoylhypaconine in human plasma by liquid chromatography-tandem mass spectrometry and pharmacokinetics evaluation of 'SHEN-FU' injectable powder. Journal of chromatography. B, Analytical technologies in the biomedical and life sciences 20081001
[Studies on hydrolysis of aconitine]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20071001
[Determination of alkaloids in Radix Aconiti Lateralis Preparata by RP-ion-pair HPLC]. Yao xue xue bao = Acta pharmaceutica Sinica 20060401
Effects of long-term administrations of aconitine on electrocardiogram and tissue concentrations of aconitine and its metabolites in mice. Forensic science international 20050210
A column-switching LC/MS/ESI method for detecting tetrodotoxin and Aconitum alkaloids in serum. Legal medicine (Tokyo, Japan) 20030301
[Study on metabolites on aconitine in rabbit urine]. Yao xue xue bao = Acta pharmaceutica Sinica 20021001
Properties