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

• ChemBase ID: 202656
• Molecular Formular: C26H27F3O5
• Molecular Mass: 476.4847896
• Monoisotopic Mass: 476.18105862
• SMILES: C1(=O)c2c(cc(cc2O)OCc2cc(C(F)(F)F)ccc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3cccc(c3)C(F)(F)F)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C26H27F3O5/c1-17-7-5-12-21(30)11-4-2-3-9-19-14-22(15-23(31)24(19)25(32)34-17)33-16-18-8-6-10-20(13-18)26(27,28)29/h3,6,8-10,13-15,17,31H,2,4-5,7,11-12,16H2,1H3/b9-3+/t17-/m0/s1
• InChIKey: KIRQLVGORSJPEJ-KQEHZQRSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258566
• PubChem CID: 16400283

CALCULATED PROPERTIES

• Acid pKa: 9.582851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.1223454
• LogD (pH = 7.4): 7.1195636
• Log P: 7.122381
• Molar Refractivity: 123.4081 cm^3
• Polarizability: 46.09283 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds