loading...| Preferred Name |
estramustine |
|
| Synonyms |
(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate Estramustine estramustina estramustinum estramustine 17beta-Estradiol 3-(bis(2-chloroethyl)carbamate) Estradiol 3-(N,N-bis(2-chloroethyl)carbamate) |
|
| Definitions |
A carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_4868 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:15762353 Patent:BE646319 Patent:US3299104 LIPID_MAPS_instance:LMST02010038 PMID:11131983 Wikipedia:Estramustine KEGG:D04066 Beilstein:5637599 Drug_Central:1065 Reaxys:5637599 CAS:2998-57-4 HMDB:HMDB0015327 PMID:7638085 KEGG:C11228 DrugBank:DB01196 |
|
| definition |
A carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. |
|
| formula |
C23H31Cl2NO3 |
|
| has functional parent | ||
| has role |
http://purl.obolibrary.org/obo/CHEBI_35610 |
|
| has_exact_synonym |
(17beta)-17-hydroxyestra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate Estramustine |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
estramustina estramustinum estramustine 17beta-Estradiol 3-(bis(2-chloroethyl)carbamate) Estradiol 3-(N,N-bis(2-chloroethyl)carbamate) |
|
| id |
CHEBI:4868 |
|
| in_subset | ||
| inchi |
InChI=1S/C23H31Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1 |
|
| inchikey |
FRPJXPJMRWBBIH-RBRWEJTLSA-N |
|
| label |
estramustine |
|
| mass |
440.40300 |
|
| monoisotopicmass |
439.16810 |
|
| notation |
CHEBI:4868 |
|
| prefLabel |
estramustine |
|
| smiles |
[H][C@]12CC[C@]3(C)[C@@H](O)CC[C@@]3([H])[C@]1([H])CCc1cc(OC(=O)N(CCCl)CCCl)ccc21 |
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_36683 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_36683 |