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

CAS Registry Number®

63042-18-2
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CAS Name

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

Molecular Formula

C29H34O4

Molecular Mass

446.58

Cite this Page

Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-benzoate 17-butanoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=63042-18-2 (retrieved 2024-03-29) (CAS RN: 63042-18-2).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    128.5-129.0 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1

InChIKey

InChIKey=MKYFGNOOEKZNPW-ZRJUGLEFSA-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(CCC)=O)[H]

Canonical SMILES

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

Other Names for this Substance

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

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