2-[(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

• ChemBase ID: 103540
• Molecular Formular: C26H39NO7S
• Molecular Mass: 509.65536
• Monoisotopic Mass: 509.24472359
• SMILES: O=S(=O)(O)CCNC(=O)CC[C@H]([C@@H]1[C@]2(C(=O)C[C@H]3[C@@H](C(=O)C[C@@H]4CC(=O)CC[C@]34C)[C@@H]2CC1)C)C
• Canonical SMILES: O=C(CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)C(=O)C[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C)NCCS(=O)(=O)O
• InChI: InChI=1S/C26H39NO7S/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/h15-16,18-20,24H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,18-,19+,20+,24+,25+,26-/m1/s1
• InChIKey: UBDJSBRKNHQFPD-PYGYYAGESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
• IUPAC Traditional name: 2-[(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanamido]ethanesulfonic acid
• Synonyms: TAURODEHYDROCHOLIC ACID

Database IDs

• CAS Number: 57011-24-2
• PubChem SID: 162090402
• PubChem CID: 121933

CALCULATED PROPERTIES

• Acid pKa: -0.9794268
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.30029768
• LogD (pH = 7.4): -0.30033693
• Log P: 0.82427835
• Molar Refractivity: 129.4189 cm^3
• Polarizability: 51.84243 Å^3
• Polar Surface Area: 134.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02152096

Sodium Salt