(3S)-14-[(4-bromo-2-fluorophenyl)methoxy]-16-hydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 204861
• Molecular Formular: C25H26BrFO5
• Molecular Mass: 505.3733432
• Monoisotopic Mass: 504.09476415
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c(cc(cc2)Br)F)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc(cc3F)Br)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C25H26BrFO5/c1-16-6-5-9-20(28)8-4-2-3-7-17-12-21(14-23(29)24(17)25(30)32-16)31-15-18-10-11-19(26)13-22(18)27/h3,7,10-14,16,29H,2,4-6,8-9,15H2,1H3/b7-3+/t16-/m0/s1
• InChIKey: LAUHBSGEOLGLMT-SEJWUHKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14-[(4-bromo-2-fluorophenyl)methoxy]-16-hydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-14-[(4-bromo-2-fluorophenyl)methoxy]-16-hydroxy-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164260771
• PubChem CID: 16401230

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.155952
• LogD (pH = 7.4): 7.1531687
• Log P: 7.1559873
• Molar Refractivity: 125.2736 cm^3
• Polarizability: 47.536053 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 9.582718

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds