sodium (4R)-4-[(2S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 295639
• Molecular Formular: C24H33NaO5
• Molecular Mass: 424.50559
• Monoisotopic Mass: 424.22256844
• SMILES: C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1(C(=O)CC1C2C(=O)CC2[C@@]1(CCC(=O)C2)C)C.[Na+]
• Canonical SMILES: [O-]C(=O)CC[C@H]([C@H]1CCC2[C@]1(C)C(=O)CC1C2C(=O)CC2[C@]1(C)CCC(=O)C2)C.[Na+]
• InChI: InChI=1S/C24H34O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14?,16-,17?,18?,22?,23+,24-;/m1./s1
• InChIKey: FKJIJBSJQSMPTI-FHVQCLKSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4R)-4-[(2S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: sodium (4R)-4-[(2S,14R,15R)-2,15-dimethyl-5,9,16-trioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: Deoxycholic acid sodium salt monohydrate; Sodium deoxycholate monohydrate; 脱氧胆酸钠一水合物

Database IDs

• CAS Number: 145224-92-6
• EC Number: 206-132-7
• MDL Number: MFCD00150750
• Beilstein Number: 3643164
• Merck Index: 142899
• PubChem SID: 180681170
• PubChem CID: 23682217

CALCULATED PROPERTIES

• Acid pKa: 4.3482914
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4595513
• LogD (pH = 7.4): 0.71172273
• Log P: 3.6390371
• Molar Refractivity: 118.8508 cm^3
• Polarizability: 42.661377 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Optical Rotation: +44 (c=2 in water)

Safety Information

• RTECS: FZ2250000
• European Hazard Symbols: X
• Risk Statements: 22-37
• Safety Statements: 22-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H335
• GHS Precautionary statements: P261-P304+P340-P301+P312-P312-P405-P501A

Product Information

• Purity: 98%