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

• ChemBase ID: 202857
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccc(cc2)C)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc(cc3)C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C26H30O5/c1-18-11-13-20(14-12-18)17-30-23-15-21-8-4-3-5-9-22(27)10-6-7-19(2)31-26(29)25(21)24(28)16-23/h4,8,11-16,19,28H,3,5-7,9-10,17H2,1-2H3/b8-4+/t19-/m0/s1
• InChIKey: XVGXFYAIWPWCCX-AMGQUURNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258767
• PubChem CID: 16400399

CALCULATED PROPERTIES

• Acid pKa: 9.582851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.7579184
• LogD (pH = 7.4): 6.7551365
• Log P: 6.757954
• Molar Refractivity: 122.4756 cm^3
• Polarizability: 46.816555 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