methyl (4S)-4-[(1S,2S,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanoate

• ChemBase ID: 173804
• Molecular Formular: C25H40O4
• Molecular Mass: 404.5827
• Monoisotopic Mass: 404.29265976
• SMILES: C1C(=O)C[C@@H]2[C@](C1)([C@@H]1[C@@H]([C@H](C2)O)[C@H]2[C@](CC1)([C@H](CC2)[C@H](CCC(=O)OC)C)C)C
• Canonical SMILES: COC(=O)CC[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)C[C@H]2[C@]1(C)CCC(=O)C2)C
• InChI: InChI=1S/C25H40O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-21,23,27H,5-14H2,1-4H3/t15-,16-,18+,19-,20-,21-,23-,24-,25+/m0/s1
• InChIKey: XHRLTYUHWGHDCJ-SIBPZTLDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (4S)-4-[(1S,2S,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• IUPAC Traditional name: methyl (4S)-4-[(1S,2S,7R,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanoate
• Synonyms: (5β,7β)-7-Hydroxy-3-oxo-cholan-24-oic Acid Methyl Ester; Methyl 7β-Hydroxy-3-ketocholanoate

Database IDs

• CAS Number: 67371-28-2
• PubChem SID: 164229714
• PubChem CID: 71750386

CALCULATED PROPERTIES

• Acid pKa: 19.987846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0667005
• LogD (pH = 7.4): 4.0667005
• Log P: 4.0667005
• Molar Refractivity: 113.0148 cm^3
• Polarizability: 45.31572 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Yellow Solid