(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Compound number
MolPort-002-527-310
CAS number
302-27-2
IUPAC
(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-8-(acetyloxy)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate
IUPAC traditional
aconitine
SMILES
CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4C1[C@@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)c5ccccc5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC |r,TLB:9:8:13.2.3:40.42.41,THB:19:29:13:8.9,35:30:13:8.9,16:15:13:8.9,20:19:30.35.37:15.16,42:4:14:12.9,31:30:13:8.9,1:2:14:12.9|
InChI key
XFSBVAOIAHNAPC-XTHSEXKGSA-N
Molecular formula
Molecular weight
645.746
Solubility
not available

Warning!
This substance is controlled or otherwise illegal in the following legislations. Please make certain that it is acceptable for import into your Order's intended destination country.

Compliance Information

China CN Toxic Drugs for Medicinal Use

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Catalog
Screening compound
Ships out
15 business days
Purity
92 - 98%
Last updated
last month
In warehouse
Unverified

Supplier Catalogue Data

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3 micromol July 28, 2022 152.00 USD
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5 micromol July 28, 2022 241.00 USD
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10 micromol July 28, 2022 394.00 USD
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More Information

Compound identifiers

Compound number
MolPort-002-527-310
CAS number
302-27-2

Names, Synonyms and 3rd Party Identifiers

Name
(3R,4R,6S,6aS,7R,7aR,8R,9R,10S,11S,11aR,12R,13R,14S)-11a-acetoxy-1-ethyl-4,9,11-trihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3- b]azocin-8-yl benzoate
aconitine

InChI

InChI
1/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23+,24+,25-,26?,27+,28-,29+,31+,32-,33+,34-/m1/s1
InChI key
XFSBVAOIAHNAPC-XTHSEXKGSA-N

Formula

Molecular formula
C34H47NO11
Molecular weight
645.746

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