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Yunaconitine

CAS No.:
70578-24-4
Catalog Number:
AG00FBG2
Molecular Formula:
C35H49NO11
Molecular Weight:
659.7637
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5mg
99%
1 week
United States
$307
- +
10mg
99%
1 week
United States
$482
- +
Product Description
Catalog Number:
AG00FBG2
Chemical Name:
Yunaconitine
CAS Number:
70578-24-4
Molecular Formula:
C35H49NO11
Molecular Weight:
659.7637
MDL Number:
MFCD00880612
IUPAC Name:
[8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
InChI:
InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3
InChI Key:
LLEMSCWAKNQHHA-UHFFFAOYSA-N
SMILES:
COCC12CN(CC)C3C4(C2C(OC)C3C2(C3C4CC(C3OC(=O)c3ccc(cc3)OC)(C(C2)OC)O)OC(=O)C)C(CC1O)OC
Properties
Complexity:
1230  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
659.331g/mol
Formal Charge:
0
Heavy Atom Count:
47  
Hydrogen Bond Acceptor Count:
12  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
659.773g/mol
Monoisotopic Mass:
659.331g/mol
Rotatable Bond Count:
12  
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
14  
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2  
Literature
Title Journal
Measurement of yunaconitine and crassicauline A in small-volume blood serum samples by LC-MS/MS: tracing of aconite poisoning in clinical diagnosis. Talanta 20120815
Conversional studies towards taxoids from C(19)-diterpenoid alkaloids by the BAC sequence. Journal of Asian natural products research 20101101
Purity determination of yunaconitine reference standard using HPLC with experimental design and response surface optimization. Journal of separation science 20081201
C19-diterpenoid alkaloids from Aconitum hemsleyanum var. circinatum. Journal of natural products 20070501
Hidden aconite poisoning: identification of yunaconitine and related aconitum alkaloids in urine by liquid chromatography-tandem mass spectrometry. Journal of analytical toxicology 20060901
New C19-diterpenoid alkaloids from Aconitum piepunense. Chemical & pharmaceutical bulletin 20060601
Properties