sodium (4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 295435
• Molecular Formular: C24H39NaO4
• Molecular Mass: 414.55383
• Monoisotopic Mass: 414.27460401
• SMILES: C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1(CCC1C2[C@@H](C[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.[Na+]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1C2CC[C@]2(C1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C.[Na+]
• InChI: InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16-,17-,18?,19?,20-,22?,23+,24-;/m1./s1
• InChIKey: WDFRNBJHDMUMBL-JXROVQNVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: sodium (4R)-4-[(2S,5R,7S,9R,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: Cholic acid sodium salt hydrate; Sodium cholate hydrate; 水合胆酸钠

Database IDs

• CAS Number: 206986-87-0
• MDL Number: MFCD00064138
• Beilstein Number: 3582354
• PubChem SID: 180680966
• PubChem CID: 73995043

CALCULATED PROPERTIES

• Acid pKa: 4.595946
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7592297
• LogD (pH = 7.4): 0.98345095
• Log P: 3.7133055
• Molar Refractivity: 120.1109 cm^3
• Polarizability: 43.658184 Å^3
• Polar Surface Area: 80.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: +32 (c=0.5 in water)

Safety Information

• RTECS: FZ9600000
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312

Product Information

• Purity: 99%