(4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 131269
• Molecular Formular: C24H36O4
• Molecular Mass: 388.54024
• Monoisotopic Mass: 388.26135963
• SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2C(=O)C[C@H]2[C@@]1(CCC(=O)C2)C)C
• Canonical SMILES: OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C[C@H]2[C@]1(C)CCC(=O)C2)C
• InChI: InChI=1S/C24H36O4/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/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17-,18+,19+,22+,23+,24-/m1/s1
• InChIKey: IOOKJGQHLHXYEF-FFFIEFPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(1S,2S,7S,10R,11S,14R,15R)-2,15-dimethyl-5,9-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoic acid
• Synonyms: 5β-Cholanic acid-3,7-dione; 3,7-二酮-5β-胆甾烷-24-酸; 5β-胆烷酸-3,7-二酮

Database IDs

• CAS Number: 859-97-2
• MDL Number: MFCD00271380
• PubChem SID: 24893061; 162225547
• PubChem CID: 94192

CALCULATED PROPERTIES

• Acid pKa: 4.556916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3174748
• LogD (pH = 7.4): 1.5439186
• Log P: 4.3063207
• Molar Refractivity: 107.3205 cm^3
• Polarizability: 42.67837 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter