Synonyms: epipregnanolone sulfate
Compound class:
Metabolite
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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1
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Rotatable bonds
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3
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Topological polar surface area
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89.05
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Molecular weight
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398.21
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XLogP
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4.8
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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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CC(=O)C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(C2)OS(=O)(=O)O
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Isomeric SMILES
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CC(=O)C1CCC2[C@]1(C)CCC1C2CC[C@H]2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)O
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InChI
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InChI=1S/C21H34O5S/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19H,4-12H2,1-3H3,(H,23,24,25)/t14-,15+,16?,17?,18?,19?,20+,21-/m1/s1
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InChI Key
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MENQCIVHHONJLU-ACWDEBGSSA-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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