(4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentan-1-ol

• ChemBase ID: 109835
• Molecular Formular: C24H42O
• Molecular Mass: 346.58968
• Monoisotopic Mass: 346.32356596
• SMILES: C[C@H](CCCO)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2CCCC[C@]12C
• Canonical SMILES: OCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C
• InChI: InChI=1S/C24H42O/c1-17(7-6-16-25)20-11-12-21-19-10-9-18-8-4-5-14-23(18,2)22(19)13-15-24(20,21)3/h17-22,25H,4-16H2,1-3H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1
• InChIKey: ZWJSLCYDYKYAGX-BRPMRXRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentan-1-ol
• IUPAC Traditional name: (4R)-4-[(1S,2S,10R,11S,14R,15R)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentan-1-ol
• Synonyms: CHOLAN-24-OL

Database IDs

• CAS Number: 434-13-9
• PubChem SID: 162095207
• PubChem CID: 22294810

CALCULATED PROPERTIES

• Acid pKa: 16.785711
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.292352
• LogD (pH = 7.4): 6.292352
• Log P: 6.292352
• Molar Refractivity: 106.2751 cm^3
• Polarizability: 42.67431 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212755

MP Biomedicals Rare Chemical collection