Abbreviated name: 7-OHC
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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2
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Hydrogen bond donors
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2
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Rotatable bonds
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5
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Topological polar surface area
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40.46
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Molecular weight
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402.35
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XLogP
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8.7
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No. Lipinski's rules broken
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1
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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(CCCC(C1CCC2C1(C)CCC1C2C(O)C=C2C1(C)CCC(C2)O)C)C
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Isomeric SMILES
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CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C
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InChI
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InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24?,25+,26+,27-/m1/s1
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InChI Key
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OYXZMSRRJOYLLO-UOQFGJKXSA-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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