Synonyms: (23S,25R)-1α,25-(OH)2D3-26,23-lactone | 1,25-dihydroxyvitamin D3-26,23-lactone | 1,25-lactone
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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3
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Rotatable bonds
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4
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Topological polar surface area
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86.99
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Molecular weight
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444.29
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XLogP
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5.26
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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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OC1CC(O)C(=C)C(=CC=C2CCCC3(C2CCC3C(CC2OC(=O)C(C2)(C)O)C)C)C1
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Isomeric SMILES
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O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[C@@H]2OC(=O)[C@](C2)(C)O)C)C)/C1
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InChI
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InChI=1S/C27H40O5/c1-16(12-21-15-27(4,31)25(30)32-21)22-9-10-23-18(6-5-11-26(22,23)3)7-8-19-13-20(28)14-24(29)17(19)2/h7-8,16,20-24,28-29,31H,2,5-6,9-15H2,1,3-4H3/b18-7+,19-8-/t16-,20-,21+,22-,23+,24+,26-,27-/m1/s1
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InChI Key
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WMYIVSWWSRCZFA-RWVJFQLJSA-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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