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

• ChemBase ID: 203647
• Molecular Formular: C25H27BrO5
• Molecular Mass: 487.38288
• Monoisotopic Mass: 486.10418596
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c(Br)cccc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccccc3Br)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C25H27BrO5/c1-17-8-7-12-20(27)11-4-2-3-9-18-14-21(15-23(28)24(18)25(29)31-17)30-16-19-10-5-6-13-22(19)26/h3,5-6,9-10,13-15,17,28H,2,4,7-8,11-12,16H2,1H3/b9-3+/t17-/m0/s1
• InChIKey: XKWPCWBLKCZONH-KQEHZQRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259557
• PubChem CID: 16400847

CALCULATED PROPERTIES

• Acid pKa: 9.582801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.01325
• LogD (pH = 7.4): 7.0104675
• Log P: 7.0132856
• Molar Refractivity: 125.0572 cm^3
• Polarizability: 47.79041 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds