(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid

• ChemBase ID: 109274
• Molecular Formular: C26H42O4
• Molecular Mass: 418.60928
• Monoisotopic Mass: 418.30830982
• SMILES: [C@H]12[C@H]3[C@@H]([C@@]4([C@H](CC3)C[C@@H](CC4)OC(=O)C)C)CC[C@@]1([C@H](CC2)[C@@H](CCC(=O)O)C)C
• Canonical SMILES: OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)C)C
• InChI: InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
• InChIKey: FCQRLHQHKFKTQE-HCTDMSSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid
• IUPAC Traditional name: (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R)-5-(acetyloxy)-2,15-dimethyltetracyclo[8.7.0.0?,?.0??,??]heptadecan-14-yl]pentanoic acid
• Synonyms: ACETYLLITHOCHOLIC ACID

Database IDs

• CAS Number: 4057-84-5
• PubChem SID: 162094762
• PubChem CID: 7203539

CALCULATED PROPERTIES

• Acid pKa: 4.791043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.677362
• LogD (pH = 7.4): 2.9024222
• Log P: 5.463196
• Molar Refractivity: 116.8328 cm^3
• Polarizability: 46.975456 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210428

MP Biomedicals Rare Chemical collection