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

• ChemBase ID: 203049
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: C1(=O)c2c(cc(cc2O)OCc2c(C)cccc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccccc3C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C26H30O5/c1-18-9-6-7-12-21(18)17-30-23-15-20-11-4-3-5-13-22(27)14-8-10-19(2)31-26(29)25(20)24(28)16-23/h4,6-7,9,11-12,15-16,19,28H,3,5,8,10,13-14,17H2,1-2H3/b11-4+/t19-/m0/s1
• InChIKey: STMATFBGYDIEGY-RRPUDGLYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258959
• PubChem CID: 16400505

CALCULATED PROPERTIES

• Acid pKa: 9.582839
• 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: 46.816902 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