sodium 2-[(4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate hydrate

• ChemBase ID: 155216
• Molecular Formular: C26H46NNaO7S
• Molecular Mass: 539.70071
• Monoisotopic Mass: 539.2892681
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C[C@@H]([C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.O.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)C.O.[Na+]
• InChI: InChI=1S/C26H45NO6S.Na.H2O/c1-16(4-7-24(30)27-12-13-34(31,32)33)19-5-6-20-18-15-23(29)22-14-17(28)8-10-26(22,3)21(18)9-11-25(19,20)2;;/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);;1H2/q;+1;/p-1/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26-;;/m1../s1
• InChIKey: MJKUJELEPWZEGU-IGEKTTBWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethane-1-sulfonate hydrate
• IUPAC Traditional name: sodium 2-[(4R)-4-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-5,8-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethanesulfonate hydrate
• Synonyms: Taurohyodeoxycholic acid sodium salt hydrate; Sodium taurohyodeoxycholate hydrate

Database IDs

• CAS Number: 38411-85-7(anhydrous)
• MDL Number: MFCD09263185
• PubChem SID: 162249354; 24899908
• PubChem CID: 23702151

CALCULATED PROPERTIES

• Acid pKa: -0.97942597
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.22602938
• LogD (pH = 7.4): -0.22606863
• Log P: 0.8985423
• Molar Refractivity: 129.5573 cm^3
• Polarizability: 52.698177 Å^3
• Polar Surface Area: 126.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98%
• Description: anionic
• Linear Formula: C26H44NO6SNa · xH2O