(1S,2S,5R,7R,10R,11S,14R,15R,16S)-14-[(2S)-5-hydroxy-5,5-diphenylpentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,16-diol

• ChemBase ID: 167854
• Molecular Formular: C36H50O3
• Molecular Mass: 530.7804
• Monoisotopic Mass: 530.37599546
• SMILES: C1[C@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@]([C@H](C1)O)([C@H](CC2)[C@H](CCC(O)(c1ccccc1)c1ccccc1)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](CCC(c1ccccc1)(c1ccccc1)O)C)C)C
• InChI: InChI=1S/C36H50O3/c1-24(18-21-36(39,25-10-6-4-7-11-25)26-12-8-5-9-13-26)30-16-17-31-29-15-14-27-22-28(37)19-20-34(27,2)32(29)23-33(38)35(30,31)3/h4-13,24,27-33,37-39H,14-23H2,1-3H3/t24-,27+,28+,29-,30+,31-,32-,33-,34-,35+/m0/s1
• InChIKey: PEBCIRWFQPYPOH-XDVHXVDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10R,11S,14R,15R,16S)-14-[(2S)-5-hydroxy-5,5-diphenylpentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,16-diol
• IUPAC Traditional name: (1S,2S,5R,7R,10R,11S,14R,15R,16S)-14-[(2S)-5-hydroxy-5,5-diphenylpentan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,16-diol
• Synonyms: (3α,5β,12α)-24,24-Diphenyl-cholane-3,12,24-triol; 3,12-Dihydroxy-nor-cholanyldiphenylcarbinol

Database IDs

• CAS Number: 83116-96-5
• PubChem SID: 162261987
• PubChem CID: 71316262

CALCULATED PROPERTIES

• Acid pKa: 13.400596
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 6.9685845
• LogD (pH = 7.4): 6.9685845
• Log P: 6.968585
• Molar Refractivity: 158.4461 cm^3
• Polarizability: 63.09252 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Crystalline Solid