Synonyms: [3H]-taurocholate | [3H]-taurocholic acid
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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8
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Hydrogen bond donors
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5
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Rotatable bonds
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8
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Topological polar surface area
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152.54
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Molecular weight
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515.29
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XLogP
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2.77
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No. Lipinski's rules broken
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0
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC1CCC2(C(C1)CC(C1C2CC(O)C2(C1CCC2C(CCC(=O)NCCS(=O)(=O)O)C)C)O)C
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Isomeric SMILES
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O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C
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InChI
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InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
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InChI Key
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WBWWGRHZICKQGZ-HZAMXZRMSA-N
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