(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 295575
• Molecular Formular: C24H40O4
• Molecular Mass: 392.572
• Monoisotopic Mass: 392.29265976
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2C1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)C2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• InChI: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24?/m1/s1
• InChIKey: KXGVEGMKQFWNSR-OHAQSFBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• Synonyms: Deoxycholic acid; 脱氧胆酸

Database IDs

• CAS Number: 83-44-3
• EC Number: 201-478-5
• MDL Number: MFCD00003673
• Beilstein Number: 3219882
• Merck Index: 142899
• PubChem SID: 180681106
• PubChem CID: 440355

CALCULATED PROPERTIES

• Acid pKa: 4.6516566
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.886228
• LogD (pH = 7.4): 1.1086608
• Log P: 3.7912593
• Molar Refractivity: 109.1968 cm^3
• Polarizability: 43.768806 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-176°C
• Optical Rotation: +54 (c=2 in ethanol)

Safety Information

• RTECS: FZ2100000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 99%