Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate 3-benzoate
CAS Registry Number®
4954-17-0
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CAS Name
Estra-1,3,5(10)-triene-3,17-diol (17β)-, 17-acetate 3-benzoateMolecular Formula
C27H30O4Molecular Mass
418.52Cite 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 ) (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
