(13R,14R,15S)-5-[(4-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-13,14-diol

• ChemBase ID: 186875
• Molecular Formular: C25H29FO3
• Molecular Mass: 396.4943632
• Monoisotopic Mass: 396.21007301
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(OCc3ccc(F)cc3)cc4)CC2)C[C@H]([C@@H]1O)O)C
• Canonical SMILES: Fc1ccc(cc1)COc1ccc2c(c1)CCC1C2CC[C@]2(C1C[C@H]([C@@H]2O)O)C
• InChI: InChI=1S/C25H29FO3/c1-25-11-10-20-19-9-7-18(29-14-15-2-5-17(26)6-3-15)12-16(19)4-8-21(20)22(25)13-23(27)24(25)28/h2-3,5-7,9,12,20-24,27-28H,4,8,10-11,13-14H2,1H3/t20?,21?,22?,23-,24+,25+/m1/s1
• InChIKey: GWXDJKCRYNAAKC-CCWCPDPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13R,14R,15S)-5-[(4-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-13,14-diol
• IUPAC Traditional name: (13R,14R,15S)-5-[(4-fluorophenyl)methoxy]-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-triene-13,14-diol

Database IDs

• PubChem SID: 164242785
• PubChem CID: 16396680

CALCULATED PROPERTIES

• Acid pKa: 13.623882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.6836667
• LogD (pH = 7.4): 4.6836667
• Log P: 4.6836667
• Molar Refractivity: 110.5775 cm^3
• Polarizability: 43.081043 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds