2-(2-{[(2S)-2-[(1S,2S,5R,7S,9R,10R,11S,14R,15S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]propyl]selanyl}acetamido)ethane-1-sulfonic acid

• ChemBase ID: 129429
• Molecular Formular: C26H45NO7SSe
• Molecular Mass: 594.663
• Monoisotopic Mass: 595.20819479
• SMILES: C[C@H](C[Se]CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
• Canonical SMILES: 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](C[Se]CC(=O)NCCS(=O)(=O)O)C)C)O)C
• InChI: InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(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
• InChIKey: JCMLWGQJPSGGEI-HZAMXZRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(2S)-2-[(1S,2S,5R,7S,9R,10R,11S,14R,15S,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]propyl]selanyl}acetamido)ethane-1-sulfonic acid
• IUPAC Traditional name: SeHCAT
• Synonyms: 23-Seleno-25-homo-tauro-cholic acid; Selenium homocholic acid taurine; Tauroselcholic acid; SeHCAT

Database IDs

• CAS Number: 75018-71-2
• PubChem SID: 162223723
• PubChem CID: 123829; 3086012
• Wikipedia Title: SeHCAT

CALCULATED PROPERTIES

• Acid pKa: -1.7654166
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.3094923
• LogD (pH = 7.4): -2.3095
• Log P: -1.613574
• Molar Refractivity: 145.412 cm^3
• Polarizability: 53.292686 Å^3
• Polar Surface Area: 144.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false