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Revision as of 16:50, 16 February 2012 editBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{drugbox}} taken from revid 462046002 of page 17-Hydroxyprogesterone for the Chem/Drugbox validation project (updated: '').← Previous edit Revision as of 16:50, 16 February 2012 edit undoBeetstra (talk | contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 459645162 of page 17-N-Allylamino-17-demethoxygeldanamycin 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 = 457308938 | verifiedrevid = 457644489
| Name=17-''N''-Allylamino-17-demethoxygeldanamycin
| IUPAC_name = 17-Hydroxypregn-4-ene-3,20-dione
| ImageFile = 17-N-Allylamino-17-demethoxygeldanamycin.svg
| image = 17-Hydroxyprogesterone.svg
| ImageSize =
| image2 = 17-Hidroxiprogesterona3D.png
| IUPACName = docosa-8,12,14,18,21-<br />pentaen-10-yl] carbamate

| OtherNames =
<!--Clinical data-->
| Section1 = {{Chembox Identifiers
| tradename =
| 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/s1
| licence_US = Hydroxyprogesterone
| InChIKey = AYUNIORJHRXIBJ-TXHRRWQRBY
| pregnancy_AU = <!-- A / B1 / B2 / B3 / C / D / X -->
| SMILES1 = 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
| pregnancy_US = B
⚫ | StdInChI_Ref = {{stdinchicite|correct|chemspider}}
| pregnancy_category = B
| StdInChI = 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/s1
| legal_AU = <!-- Unscheduled / S2 / S3 / S4 / S5 / S6 / S7 / S8 / S9 -->
⚫ | StdInChIKey_Ref = {{stdinchicite|correct|chemspider}}
| legal_CA = <!-- / Schedule I, II, III, IV, V, VI, VII, VIII -->
⚫ | StdInChIKey = AYUNIORJHRXIBJ-TXHRRWQRSA-N
| legal_UK = <!-- GSL / P / POM / CD / Class A, B, C -->
⚫ | CASNo_Ref = {{cascite|changed|??}}
| legal_US = Rx-only
| CASNo = <!-- blanked - oldvalue: 75747-14-7 -->
| legal_status =
⚫ | PubChem = 6440175
| routes_of_administration = Intramuscular
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}

⚫ | ChEMBL_Ref = {{ebicite|correct|EBI}}
<!--Pharmacokinetic data-->
⚫ | ChEMBL = 109480
| bioavailability =
⚫ | ChemSpiderID = 21106220
| protein_bound =
| 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
| metabolism = ]
}}
| elimination_half-life = 10 days (17-OHPC)<ref></ref>
| Section2 = {{Chembox Properties
| excretion =
| Formula = C<sub>31</sub>H<sub>43</sub>N<sub>3</sub>O<sub>8</sub>

| MolarMass = 585.689 g/mol
<!--Identifiers-->
| Appearance =
⚫ | CASNo_Ref = {{cascite|correct|CAS}}
| Density =
| CAS_number_Ref = {{cascite|correct|??}}
| MeltingPt =
| CAS_number = 68-96-2
| BoilingPt =
| ATC_prefix = G03
| Solubility =
| ATC_suffix = DA03
}}
⚫ | PubChem = 6238
| Section7 = {{Chembox Hazards
| DrugBank_Ref = {{drugbankcite|correct|drugbank}}
| MainHazards =
| DrugBank =
| FlashPt =
⚫ | ChemSpiderID_Ref = {{chemspidercite|correct|chemspider}}
| Autoignition =
⚫ | ChemSpiderID = 6002
}}
| UNII_Ref = {{fdacite|correct|FDA}}
| UNII = 21807M87J2
| ChEBI_Ref = {{ebicite|changed|EBI}}
| ChEBI = 17252
⚫ | ChEMBL_Ref = {{ebicite|changed|EBI}}
⚫ | ChEMBL = 1062

<!--Chemical data-->
| C=21 | H=30 | O=3
| molecular_weight = 330.46
| smiles = O=C4\C=C2/(1CC3((O)(C(=O)C)CC31CC2)C)(C)CC4
| InChI = 1/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
| InChIKey = DBPWSSGDRRHUNT-CEGNMAFCBF
⚫ | StdInChI_Ref = {{stdinchicite|changed|chemspider}}
| StdInChI = 1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
⚫ | StdInChIKey_Ref = {{stdinchicite|changed|chemspider}}
⚫ | StdInChIKey = DBPWSSGDRRHUNT-CEGNMAFCSA-N
| melting_point = 219.5
}} }}

Revision as of 16:50, 16 February 2012

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