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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 20:01, 16 February 2012 (Saving copy of the {{chembox}} taken from revid 468225338 of page Aconitine for the Chem/Drugbox validation project (updated: 'ChEMBL').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 20:01, 16 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 468225338 of page Aconitine for the Chem/Drugbox validation project (updated: 'ChEMBL').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 468225338 of page Aconitine with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name (1α,3α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-3,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Identifiers
CAS Number
3D model (JSmol)
ChEBI
ChemSpider
PubChem CID
UNII
InChI
  • InChI=1S/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/s1Key: XFSBVAOIAHNAPC-XTHSEXKGSA-N
  • 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/s1Key: XFSBVAOIAHNAPC-XTHSEXKGBF
SMILES
  • COC12CN(C)34(OC)C1 3((C2O)OC)5C6 (O)(OC)(O)4(OC(C)=O) 5C6OC(=O)c7ccccc7
  • O=C(O53(O)C416C2N(CC)C(1(OC)2(OC(=O)C)((O)3OC)45)(COC)(O)C6OC)c7ccccc7
Properties
Chemical formula C34H47NO11
Molar mass 645.73708
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). ☒N verify (what is  ?) Infobox references
Tracking categories (test):
Chemical compound
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