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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 11:53, 6 December 2011 (Saving copy of the {{chembox}} taken from revid 460121612 of page Pseudaconitine for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 11:53, 6 December 2011 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 460121612 of page Pseudaconitine for the Chem/Drugbox validation project (updated: 'ChEMBL', 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 460121612 of page Pseudaconitine with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
Systematic IUPAC name 1α,6α,14α(E),16β-20-Ethyl-1,6,16-trimethoxy-4-methoxymethyl-3,13-dihydroxyaconitane-8,14-diyl 8-acetate 14-(3,4-dimethoxybenzoate)
Other names Nepaline; Acraconitine; Feraconitine; Pseudoaconitine; Nepal aconitine; Nepaline; Veratroylaconine
Identifiers
3D model (JSmol)
ChEMBL
ChemSpider
PubChem CID
InChI
  • InChI=1S/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1Key: YVPYMQHYESYLIR-CERQHTHQSA-N
  • InChI=1/C36H51NO12/c1-9-37-16-33(17-42-3)23(39)13-24(45-6)36-20-14-34(41)25(46-7)15-35(49-18(2)38,27(30(36)37)28(47-8)29(33)36)26(20)31(34)48-32(40)19-10-11-21(43-4)22(12-19)44-5/h10-12,20,23-31,39,41H,9,13-17H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30?,31-,33+,34+,35-,36+/m1/s1Key: YVPYMQHYESYLIR-CERQHTHQBX
SMILES
  • O=C(O53(O)C416C2N(CC)C(1(OC)2(OC(=O)C)(C3OC)45)(COC)(O)C6OC)c7ccc(OC)c(OC)c7
Properties
Chemical formula C26H51NO12
Molar mass 569.689 g·mol
Melting point 202 °C (396 °F; 475 K)
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). checkY verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound