(3R)-16-hydroxy-3-methyl-14-(2-oxo-2-phenylethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 186186
• Molecular Formular: C26H28O6
• Molecular Mass: 436.49692
• Monoisotopic Mass: 436.18858862
• SMILES: C1(=O)c2c(cc(cc2O)OCC(=O)c2ccccc2)/C=C/CCCC(=O)CCC[C@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCC(=O)c3ccccc3)cc(c2C(=O)O[C@@H](CCC1)C)O
• InChI: InChI=1S/C26H28O6/c1-18-9-8-14-21(27)13-7-3-6-12-20-15-22(16-23(28)25(20)26(30)32-18)31-17-24(29)19-10-4-2-5-11-19/h2,4-6,10-12,15-16,18,28H,3,7-9,13-14,17H2,1H3/b12-6+/t18-/m1/s1
• InChIKey: ALQNIJCGTCZRDM-NORHQAJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-16-hydroxy-3-methyl-14-(2-oxo-2-phenylethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3R)-16-hydroxy-3-methyl-14-(2-oxo-2-phenylethoxy)-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164242096
• PubChem CID: 16396503

CALCULATED PROPERTIES

• Acid pKa: 9.578386
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.752246
• LogD (pH = 7.4): 5.7494354
• Log P: 5.752282
• Molar Refractivity: 122.7235 cm^3
• Polarizability: 46.95422 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds