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Home Other Building Blocks ACONINE

ACONINE

CAS No.:
509-20-6
Catalog Number:
AG00DB81
Molecular Formula:
C25H41NO9
Molecular Weight:
499.5943
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥95%
1 week
United States
$147
- +
5mg
99%
1 week
United States
$365
- +
10mg
99%
1 week
United States
$482
- +
Product Description
Catalog Number:
AG00DB81
Chemical Name:
ACONINE
CAS Number:
509-20-6
Molecular Formula:
C25H41NO9
Molecular Weight:
499.5943
MDL Number:
MFCD01673464
IUPAC Name:
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol
InChI:
InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11-,12-,13+,14-,15+,16+,17-,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
InChI Key:
SQMGCPHFHQGPIF-JIOYIOPFSA-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]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC
Properties
Complexity:
878  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
14  
Defined Bond Stereocenter Count:
0
Exact Mass:
499.278g/mol
Formal Charge:
0
Heavy Atom Count:
35  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
499.601g/mol
Monoisotopic Mass:
499.278g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.5  
Literature
Title Journal
[Studies on hydrolysis of aconitine]. Zhongguo Zhong yao za zhi = Zhongguo zhongyao zazhi = China journal of Chinese materia medica 20071001
Effects of long-term administrations of aconitine on electrocardiogram and tissue concentrations of aconitine and its metabolites in mice. Forensic science international 20050210
[Study on metabolites on aconitine in rabbit urine]. Yao xue xue bao = Acta pharmaceutica Sinica 20021001
Properties