Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-(2-aminobenzoate)

CAS Registry Number®

111111-97-8

CAS Name

Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-(2-aminobenzoate)

Molecular Formula

C25H29NO3

Molecular Mass

391.50

Cite this Page

Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-(2-aminobenzoate).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=111111-97-8 (retrieved 2024-11-22) (CAS RN: 111111-97-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C25H29NO3/c1-25-13-12-18-17-9-7-16(29-24(28)20-4-2-3-5-22(20)26)14-15(17)6-8-19(18)21(25)10-11-23(25)27/h2-5,7,9,14,18-19,21,23,27H,6,8,10-13,26H2,1H3/t18-,19-,21+,23+,25+/m1/s1

InChIKey

InChIKey=KZDLYRDWDPOBMR-CWWQDXLCSA-N

SMILES

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

Canonical SMILES

O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34)C=5C=CC=CC5N

Other Names for this Substance

  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-(2-aminobenzoate)
  • β-Estradiol 3-anthranilate

CAS INSIGHTSTM
Targeted protein degrader structure, illustration