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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 16:50, 16 February 2012 (Saving copy of the {{chembox}} taken from revid 457645514 of page 17-Dimethylaminoethylamino-17-demethoxygeldanamycin for the Chem/Drugbox validation project (updated: 'CASNo').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.

Revision as of 16:50, 16 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 457645514 of page 17-Dimethylaminoethylamino-17-demethoxygeldanamycin for the Chem/Drugbox validation project (updated: 'CASNo').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff)
This page contains a copy of the infobox ({{chembox}}) taken from revid 457645514 of page 17-Dimethylaminoethylamino-17-demethoxygeldanamycin with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
Other names 17-DMAG; Alvespimycin
Identifiers
3D model (JSmol)
ChEMBL
ChemSpider
PubChem CID
InChI
  • InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1Key: KUFRQPKVAWMTJO-LMZWQJSESA-N
  • InChI=1/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1Key: KUFRQPKVAWMTJO-LMZWQJSEBL
SMILES
  • C1C(((/C=C(/((/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC
  • C1C(((/C=C(/((/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC
Properties
Chemical formula C32H48N4O8
Molar mass 616.756 g·mol
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