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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 459645162 of page 17-N-Allylamino-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 459645162 of page 17-N-Allylamino-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 459645162 of page 17-N-Allylamino-17-demethoxygeldanamycin with values updated to verified values.
17-N-Allylamino-17-demethoxygeldanamycin
Names
IUPAC names docosa-8,12,14,18,21-
pentaen-10-yl] carbamate
Identifiers
3D model (JSmol)
ChEMBL
ChemSpider
PubChem CID
InChI
  • InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1Key: AYUNIORJHRXIBJ-TXHRRWQRSA-N
  • InChI=1/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+/t17-,19+,24+,25+,27-,29+/m1/s1Key: AYUNIORJHRXIBJ-TXHRRWQRBY
SMILES
  • NC(=O)O1C(/C)=C/(C)(O)(OC)C(C)C\C2=C(/NCC=C)C(=O)\C=C(\NC(=O)C(\C)=C\C=C/1OC)C2=O
  • C1C(((/C=C(/((/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)O)OC
Properties
Chemical formula C31H43N3O8
Molar mass 585.689 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
Chemical compound