Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate 3-benzoate

CAS Registry Number®

4954-17-0

CAS Name

Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate 3-benzoate

Molecular Formula

C27H30O4

Molecular Mass

418.52

Cite this Page

Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate 3-benzoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4954-17-0 (retrieved 2024-11-22) (CAS RN: 4954-17-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    172-173 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C27H30O4/c1-17(28)30-25-13-12-24-23-10-8-19-16-20(31-26(29)18-6-4-3-5-7-18)9-11-21(19)22(23)14-15-27(24,25)2/h3-7,9,11,16,22-25H,8,10,12-15H2,1-2H3/t22-,23-,24+,25+,27+/m1/s1

InChIKey

InChIKey=CRJBVQYNQZNAOQ-RYIFMDQWSA-N

SMILES

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

Canonical SMILES

O=C(OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(OC(=O)C)CCC34)C=5C=CC=CC5

Other Names for this Substance

  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate 3-benzoate
  • Estradiol, 17-acetate 3-benzoate

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