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Chemistry

Mol. Mass

436.57

ALogP

3.29

Rule of 5

Yes

Rule of 3

No
Details
  • SMILES: C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)O)ccc34)[C@@H]1CCC2=O.C5CNCCN5
  • InChIKey: HZEQBCVBILBTEP-ZFINNJDLSA-N
    InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL1200980   ChEMBL
estropipate

Estropipate   Wikipedia

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