Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3,17-bis[4-[bis(2-chloroethyl)amino]benzeneacetate]

CAS Registry Number®

22966-79-6
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CAS Name

Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3,17-bis[4-[bis(2-chloroethyl)amino]benzeneacetate]

Molecular Formula

C42H50Cl4N2O4

Molecular Mass

788.67

Cite this Page

Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3,17-bis[4-[bis(2-chloroethyl)amino]benzeneacetate].   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=22966-79-6 (retrieved 2024-04-20) (CAS RN: 22966-79-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

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

InChIKey=LRSFXIJGHRPOQQ-VZRQQIPSSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@](C=4C(CC3)=CC(OC(CC5=CC=C(N(CCCl)CCCl)C=C5)=O)=CC4)(CC1)[H])[H])(CC[C@@H]2OC(CC6=CC=C(N(CCCl)CCCl)C=C6)=O)[H]

Canonical SMILES

O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)CC5=CC=C(C=C5)N(CCCl)CCCl)CCC34)CC6=CC=C(C=C6)N(CCCl)CCCl

Other Names for this Substance

  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3,17-bis[4-[bis(2-chloroethyl)amino]benzeneacetate]
  • Estradiol, bis[[p-[bis(2-chloroethyl)amino]phenyl]acetate]
  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, bis[4-[bis(2-chloroethyl)amino]benzeneacetate]
  • Acetic acid, [p-[bis(2-chloroethyl)amino]phenyl]-, diester with estradiol
  • Estradiol mustard

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Deleted or Replaced CAS Registry Numbers

22966-94-5

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