small molecule

Estramustine

Synonyms/Brands: emcyt, Estramustina, Estramustine, Estramustinum, emcyt cap 140mg, 17-Estradiol 3-(bis(2-chloroethyl)carbamate), Estradiol 3-(N,N-bis(2-chloroethyl)carbamate), 17beta-Estradiol 3-(bis(2-chloroethyl)carbamate)

A nitrogen mustard linked to estradiol, usually as phosphate; used to treat prostatic neoplasms; also has radiation protective properties.

Molecular Formula: C₂₃H₃₁Cl₂NO₃

Molecular Weight:: 440.403

CAS:: 2998-57-4

ATC:: L01XX11

InChiKey:: FRPJXPJMRWBBIH-RBRWEJTLSA-N

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

SMILES:: [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC[C@@]21[H]

IUPAC Name:: (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate

DrugBank BindingDB ChEMBL PubChem ChEBI KEGG Drug

Download Curated Data for this Chemical

1184

Interactors 4
Chemical Interactions 12
Network

Chemical Summary

Estramustine