loading...| Preferred Name |
mestranol |
|
| Synonyms |
17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol Mestranol (+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene 3-Methoxy-17alpha-ethynylestradiol Ethynylestradiol 3-methyl ether 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol mestranolum (+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene 17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol mestranol |
|
| Definitions |
A terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_6784 |
|
| charge |
0 |
|
| database_cross_reference |
LINCS:LSM-2693 HMDB:HMDB0015446 PMID:16414683 Wikipedia:Mestranol KEGG:D00575 Beilstein:2625905 Drug_Central:1714 KEGG:C07618 DrugBank:DB01357 Reaxys:2625905 PMID:12139060 CAS:72-33-3 Patent:US2666769 |
|
| definition |
A terminal acetylenic compound that is (17alpha)-17-ethynylestra-1(10),2,4-triene substituted by a methoxy group at position 3 and a hydroxy group at position 17. |
|
| formula |
C21H26O2 |
|
| has_exact_synonym |
17-ethynyl-3-methoxyestra-1(10),2,4-trien-17beta-ol Mestranol |
|
| has_functional_parent | ||
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
(+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-estratriene 3-Methoxy-17alpha-ethynylestradiol Ethynylestradiol 3-methyl ether 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17beta-ol mestranolum (+)-17alpha-Ethynyl-17beta-hydroxy-3-methoxy-1,3,5(10)-oestratriene 17-ethynyl-3-methoxyoestra-1(10),2,4-trien-17beta-ol mestranol |
|
| id |
CHEBI:6784 |
|
| in_subset | ||
| inchi |
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1 |
|
| inchikey |
IMSSROKUHAOUJS-MJCUULBUSA-N |
|
| label |
mestranol |
|
| mass |
310.42994 |
|
| monoisotopicmass |
310.19328 |
|
| notation |
CHEBI:6784 |
|
| prefLabel |
mestranol |
|
| RO_0000087 | ||
| smiles |
[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(OC)ccc21 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_73477 |