2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid sodium

• ChemBase ID: 132850
• Molecular Formular: C26H45NNaO8S2
• Molecular Mass: 586.75717
• Monoisotopic Mass: 586.24842869
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)OS(=O)(=O)O)C)C.[Na]
• Canonical SMILES: O=C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O)C)NCCS(=O)(=O)O.[Na]
• InChI: InChI=1S/C26H45NO8S2.Na/c1-17(4-9-24(28)27-14-15-36(29,30)31)21-7-8-22-20-6-5-18-16-19(35-37(32,33)34)10-12-25(18,2)23(20)11-13-26(21,22)3;/h17-23H,4-16H2,1-3H3,(H,27,28)(H,29,30,31)(H,32,33,34);/t17-,18-,19-,20+,21-,22+,23+,25+,26-;/m1./s1
• InChIKey: FNFZAEQNDMTPJH-HRHHVWJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid sodium
• IUPAC Traditional name: tlc-S sodium
• Synonyms: 3α-Hydroxy-5β-cholan-24-oic acid N-(2-sulfoethyl)amide 3-sulfate; Taurolithocholic acid 3-sulfate disodium salt

Database IDs

• CAS Number: 64936-83-0
• MDL Number: MFCD00055891
• PubChem SID: 24899892; 162227127
• PubChem CID: 16219993

CALCULATED PROPERTIES

• Acid pKa: -1.4906937
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2386624
• LogD (pH = 7.4): -1.2387166
• Log P: 0.94918627
• Molar Refractivity: 139.0783 cm^3
• Polarizability: 56.965485 Å^3
• Polar Surface Area: 147.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Description: anionic