sodium 2-[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonate hydrate

• ChemBase ID: 295490
• Molecular Formular: C26H46NNaO8S
• Molecular Mass: 555.70011
• Monoisotopic Mass: 555.28418272
• SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CCC2[C@@]1([C@H](CC1C2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)O)C.[Na+].O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1C2C[C@H](O)[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)NCCS(=O)(=O)[O-])C)C)O)C.O.[Na+]
• InChI: InChI=1S/C26H45NO7S.Na.H2O/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);;1H2/q;+1;/p-1/t15-,16+,17-,18-,19?,20?,21-,22+,24?,25+,26-;;/m1../s1
• InChIKey: RDAJAQDLEFHVNR-ZRRZYRTGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9,16-trihydroxy-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-[(2S,5R,7S,9R,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamido]ethanesulfonate hydrate
• Synonyms: Taurocholic acid sodium salt; Sodium taurocholate hydrate; 水合牛磺胆酸钠

Database IDs

• CAS Number: 145-42-6
• EC Number: 205-653-7
• MDL Number: MFCD00150819
• Merck Index: 149075
• PubChem SID: 180681021
• PubChem CID: 24848976

CALCULATED PROPERTIES

• Acid pKa: -0.8802771
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -1.4568398
• LogD (pH = 7.4): -1.4568796
• Log P: -0.24430671
• Molar Refractivity: 131.0728 cm^3
• Polarizability: 53.35117 Å^3
• Polar Surface Area: 146.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: +23.0 (c=3 in water)

Safety Information

• Safety Statements: 24/25
• TSCA Listed: 是

Product Information

• Purity: 97%