Identification Common Name Oestradiol mustard Class Small Molecule Description Not Available Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source Oestradiol mustard Kegg (1S,10R,11S,14S,15S)-14-[(2-{4-[bis(2-chloroethyl)amino]phenyl}acetyl)oxy]-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetic acid Generator [(8R,9S,13S,14S,17S)-3-[2-[4-[Bis(2-chloroethyl)amino]phenyl]acetyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid Generator Estradiol mustard MeSH
Chemical Formula C42 H50 Cl4 N2 O4 Average Molecular Mass 788.670 g/mol Monoisotopic Mass 786.252 g/mol CAS Registry Number 22966-79-6 IUPAC Name (1S,10R,11S,14S,15S)-14-[(2-{4-[bis(2-chloroethyl)amino]phenyl}acetyl)oxy]-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate Traditional Name (1S,10R,11S,14S,15S)-14-[(2-{4-[bis(2-chloroethyl)amino]phenyl}acetyl)oxy]-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl 2-{4-[bis(2-chloroethyl)amino]phenyl}acetate SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)=CC=C4[C@@]3([H])CC[C@]12C)OC(=O)CC1=CC=C(C=C1)N(CCCl)CCCl InChI Identifier 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 InChI Key LRSFXIJGHRPOQQ-VZRQQIPSSA-N 
