CHEBI:82520 - Estradiol mustard

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ChEBI Name Estradiol mustard
ChEBI ID CHEBI:82520
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C42H50Cl4N2O4
Net Charge 0
Average Mass 788.66900
Monoisotopic Mass 786.25247
InChI InChI=1S/C42H50Cl4N2O4/c1-42-17-16-36-35-13-11-34(51-40(49)26-29-2-7-32(8-3-29)47(22-18-43)23-19-44)28-31(35)6-12-37(36)38(42)14-15-39(42)52-41(50)27-30-4-9-33(10-5-30)48(24-20-45)25-21-46/h2-5,7-11,13,28,36-39H,6,12,14-27H2,1H3/t36-,37-,38+,39+,42+/m1/s1
InChIKey LRSFXIJGHRPOQQ-VZRQQIPSSA-N
SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)ccc34)[C@@H]1CC[C@@H]2OC(=O)Cc1ccc(cc1)N(CCCl)CCCl
ChEBI Ontology
Outgoing Estradiol mustard (CHEBI:82520) is a steroid ester (CHEBI:47880)
Synonym Source
Oestradiol mustard KEGG COMPOUND
Manual Xrefs Databases
1062 DrugCentral
C19493 KEGG COMPOUND
View more database links
Registry Number Type Source
22966-79-6 CAS Registry Number KEGG COMPOUND
Last Modified
22 February 2017