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Revision as of 13:11, 6 December 2011 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 458447950 of page Rosuvastatin for the Chem/Drugbox validation project (updated: 'ChemSpiderID', 'DrugBank', 'ChEMBL', 'ChEBI', 'KEGG', 'StdInChI'...← Previous edit Revision as of 13:11, 6 December 2011 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 458280634 of page Rotigaptide for the Chem/Drugbox validation project (updated: 'CASNo').Next edit →
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{{ambox | text = This page contains a copy of the infobox ({{tl|drugbox}}) taken from revid of page ] with values updated to verified values.}} {{ambox | text = This page contains a copy of the infobox ({{tl|chembox}}) taken from revid of page ] with values updated to verified values.}}
{{Drugbox {{Chembox
| Verifiedfields = changed | Verifiedfields = changed
| verifiedrevid = 458446788 | verifiedrevid = 458279705
| ImageFile = Rotigaptide.svg
| IUPAC_name = (3''R'',5''S'',6''E'')-7--3,5-dihydroxyhept-6-enoic acid
| ImageSize = 200px
| image = Rosuvastatin-Formulae V 1.png
| IUPACName = ''N''-Acetyl-<small>D</small>-tyrosyl-<small>D</small>-prolyl-(4''S'')-4-hydroxy-<small>D</small>-prolylglycyl-<small>D</small>-alanylglycinamide
| width = 266
| OtherNames =
| image2 = Rosuvastatin_3D_Ball_and_Stick.png
| Section1 = {{Chembox Identifiers

⚫ | CASNo = <!-- blanked - oldvalue: 355151-12-1 -->
<!--Clinical data-->
⚫ | CASNo_Ref = {{cascite|changed|??}}
| tradename = Crestor
⚫ | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| Drugs.com = {{drugs.com|monograph|crestor}}
| StdInChI = 1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
| MedlinePlus = a603033
| pregnancy_AU = D
| pregnancy_US = X
| pregnancy_category =
| legal_AU = S4
| legal_UK = POM
| legal_US = Rx-only
| legal_status =
| routes_of_administration = oral

<!--Pharmacokinetic data-->
| bioavailability = 20%
| metabolism = ]
| elimination_half-life = 19 h
| excretion = Urine / Faeces

<!--Identifiers-->
⚫ | CASNo_Ref = {{cascite|correct|CAS}}
⚫ | CAS_number_Ref = {{cascite|correct|??}}
| CAS_number = 287714-41-4
| ATC_prefix = C10
| ATC_suffix = AA07
⚫ | PubChem = 446157
| DrugBank_Ref = {{drugbankcite|changed|drugbank}}
| DrugBank = DB01098
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
⚫ | ChemSpiderID = 21106377
⚫ | UNII_Ref = {{fdacite|correct|FDA}}
⚫ | UNII = 413KH5ZJ73
| KEGG_Ref = {{keggcite|changed|kegg}}
⚫ | KEGG = <!-- blanked - oldvalue: D01915 -->
| ChEBI_Ref = {{ebicite|correct|EBI}}
| ChEBI = <!-- blanked - oldvalue: 38545 -->
| ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = <!-- blanked - oldvalue: 1496 -->
| C=22 | H=28 | F=1 | N=3 | O=6 | S=1
| molecular_weight = 481.539
| smiles = O=S(=O)(N(c1nc(c(c(n1)C(C)C)/C=C/(O)C(O)CC(=O)O)c2ccc(F)cc2)C)C
| InChI = 1/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16-,17-/m1/s1
| InChIKey = BPRHUIZQVSMCRT-VEUZHWNKBK
⚫ | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| StdInChI = 1S/C22H28FN3O6S/c1-13(2)20-18(10-9-16(27)11-17(28)12-19(29)30)21(14-5-7-15(23)8-6-14)25-22(24-20)26(3)33(4,31)32/h5-10,13,16-17,27-28H,11-12H2,1-4H3,(H,29,30)/b10-9+/t16?,17-/m0/s1
| StdInChIKey_Ref = {{stdinchicite|correct|chemspider}} | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| StdInChIKey = BPRHUIZQVSMCRT-RUEVOVDXSA-N | StdInChIKey = GFJRASPBQLDRRY-TWTQBQJDSA-N
⚫ | PubChem = 9938933
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
⚫ | ChemSpiderID = 8114558
⚫ | ChEMBL_Ref = {{ebicite|correct|EBI}}
| ChEMBL = 450656
⚫ | UNII_Ref = {{fdacite|correct|FDA}}
⚫ | UNII = GFA1W6KO7N
| SMILES = O=C(N1(C(=O)NCC(=O)N(C(=O)NCC(=O)N)C)C(O)C1)3N(C(=O)(NC(=O)C)Cc2ccc(O)cc2)CCC3
| InChI = InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
}}
| Section2 = {{Chembox Properties
| C=28|H=39|N=7|O=9
| Appearance =
| Density =
| MeltingPt =
| BoilingPt =
| Solubility =
}}
| Section3 = {{Chembox Hazards
| MainHazards =
| FlashPt =
| Autoignition =
}}
}} }}

Revision as of 13:11, 6 December 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 458280634 of page Rotigaptide with values updated to verified values.
WikiProject Chemicals/Chembox validation/VerifiedDataSandbox
Names
IUPAC name N-Acetyl-D-tyrosyl-D-prolyl-(4S)-4-hydroxy-D-prolylglycyl-D-alanylglycinamide
Identifiers
3D model (JSmol)
ChEMBL
ChemSpider
PubChem CID
UNII
InChI
  • InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1Key: GFJRASPBQLDRRY-TWTQBQJDSA-N
  • InChI=1S/C28H39N7O9/c1-15(25(41)30-12-23(29)39)32-24(40)13-31-26(42)22-11-19(38)14-35(22)28(44)21-4-3-9-34(21)27(43)20(33-16(2)36)10-17-5-7-18(37)8-6-17/h5-8,15,19-22,37-38H,3-4,9-14H2,1-2H3,(H2,29,39)(H,30,41)(H,31,42)(H,32,40)(H,33,36)/t15-,19+,20-,21-,22-/m1/s1
SMILES
  • O=C(N1(C(=O)NCC(=O)N(C(=O)NCC(=O)N)C)C(O)C1)3N(C(=O)(NC(=O)C)Cc2ccc(O)cc2)CCC3
Properties
Chemical formula C28H39N7O9
Molar mass 617.660 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