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This is an old revision of this page, as edited by Beetstra (talk | contribs) at 05:10, 17 February 2012 (Saving copy of the {{chembox}} taken from revid 470086143 of page Alfacalcidol 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 05:10, 17 February 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 470086143 of page Alfacalcidol 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 470086143 of page Alfacalcidol with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name (1R,3S,5Z)-5--2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Other names Alphacalcidol; 1-Hydroxycholecalciferol
Identifiers
CAS Number
3D model (JSmol)
ChemSpider
DrugBank
KEGG
PubChem CID
UNII
InChI
  • InChI=1S/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1Key: OFHCOWSQAMBJIW-AVJTYSNKSA-N
  • InChI=1/C27H44O2/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-27(24,25)5)11-12-22-16-23(28)17-26(29)20(22)4/h11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3/b21-11+,22-12-/t19-,23-,24-,25+,26+,27-/m1/s1Key: OFHCOWSQAMBJIW-AVJTYSNKBM
SMILES
  • O1CC(\C(=C)(O)C1)=C\C=C2/CCC3(2CC3(C)CCCC(C)C)C
Properties
Chemical formula C27H44O2
Molar mass 400.64 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