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CHEBI:82520 - Estradiol mustard

ChEBI IDCHEBI:82520
ChEBI NameEstradiol mustard
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC42H50Cl4N2O4
Net Charge0
Average Mass788.684
Monoisotopic Mass786.25247
SMILES[H][C@@]12CCc3cc(OC(=O)Cc4ccc(N(CCCl)CCCl)cc4)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)Cc3ccc(N(CCCl)CCCl)cc3)CC[C@@]21[H]
InChIInChI=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
InChIKeyLRSFXIJGHRPOQQ-VZRQQIPSSA-N
ChEBI Ontology
Outgoing Relation(s)
Estradiol mustard (CHEBI:82520) is a steroid ester (CHEBI:47880)
Synonym  Source
Oestradiol mustardKEGG COMPOUND
Manual XrefsDatabases
C19493KEGG COMPOUND
1062DrugCentral
Registry NumbersSources
CAS:22966-79-6KEGG COMPOUND