(4R)-4-[(1S,2S,5R,7S,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 172062
• Molecular Formular: C24H38O5
• Molecular Mass: 406.55552
• Monoisotopic Mass: 406.27192432
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1C(C(=O)C2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@@H](CCC(=O)O)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC(=O)C1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
• InChI: InChI=1S/C24H38O5/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/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22?,23+,24-/m1/s1
• InChIKey: RHCPKKNRWFXMAT-QHMGNDAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7S,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7S,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyl-9-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• Synonyms: (3α,5β,12α)-3,12-Dihydroxy-7-oxo-cholan-24-oic Acid; 3α,12α-Dihydroxy-7-keto-5β-cholanic Acid; 7-Oxodeoxycholic Acid; 5β-Cholanic Acid-3α,12α-diol-7-one; 7-Keto-3α,12-α-dihydroxycholanic Acid

Database IDs

• CAS Number: 911-40-0
• PubChem SID: 164227972
• PubChem CID: 46783581

CALCULATED PROPERTIES

• Acid pKa: 4.4379554
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7713295
• LogD (pH = 7.4): 0.00954584
• Log P: 2.8680086
• Molar Refractivity: 109.8641 cm^3
• Polarizability: 43.86015 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMF; Ethyl Acetate; Methanol
• Apperance: Greenish Yellow Solid
• Melting Point: 54-60°C

Safety Information

• Storage Condition: -20°C Freezer