Synonyms: Continuin® | Femulen® | SC-11800
ethynodiol diacetate is an approved drug
Compound class:
Metabolite
Comment: This compound is a progestin.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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4
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Hydrogen bond donors
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0
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Rotatable bonds
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4
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Topological polar surface area
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52.6
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Molecular weight
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384.23
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XLogP
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5
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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C#CC1(CCC2C1(C)CCC1C2CCC2=CC(CCC12)OC(=O)C)OC(=O)C
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Isomeric SMILES
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C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)OC(=O)C)OC(=O)C
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InChI
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InChI=1S/C24H32O4/c1-5-24(28-16(3)26)13-11-22-21-8-6-17-14-18(27-15(2)25)7-9-19(17)20(21)10-12-23(22,24)4/h1,14,18-22H,6-13H2,2-4H3/t18-,19-,20+,21+,22-,23-,24-/m0/s1
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InChI Key
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ONKUMRGIYFNPJW-KIEAKMPYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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