Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Estradiene Dione-3-keta

Estradiene Dione-3-keta synonyms


Graphical representations:


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Molecular Formula: C20H26O3

Natural Isotopic Abundance Mass: 314.41864

Mono-Isotopic Molecular Masses:

  • C12N14: 314.188194692
  • C13N14: 334.255291452
  • C12N15: 314.188194692
  • C13N15: 334.255291452

InChI string: InChI=1S/C20H26O3/c1-19-8-6-15-14-7-9-20(22-10-11-23-20)12-13(14)2-3-16(15)17(19)4-5-18(19)21/h6,16-17H,2-5,7-12H2,1H3/t16-,17+,19+/m1/s1

IUPAC: (8S,13S,14S)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

PubChem Compound (CID): 7076399

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,