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

• ChemBase ID: 203851
• Molecular Formular: C29H36O5
• Molecular Mass: 464.59314
• Monoisotopic Mass: 464.25627425
• SMILES: C1(=O)c2c(cc(cc2O)OCc2ccc(C(C)(C)C)cc2)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc(cc3)C(C)(C)C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C29H36O5/c1-20-9-8-12-24(30)11-7-5-6-10-22-17-25(18-26(31)27(22)28(32)34-20)33-19-21-13-15-23(16-14-21)29(2,3)4/h6,10,13-18,20,31H,5,7-9,11-12,19H2,1-4H3/b10-6+/t20-/m0/s1
• InChIKey: SDKNNOGZPNWINU-FXVWLTTGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259761
• PubChem CID: 16400967

CALCULATED PROPERTIES

• LogD (pH = 5.5): 7.7895536
• LogD (pH = 7.4): 7.7867713
• Log P: 7.789589
• Molar Refractivity: 136.1003 cm^3
• Polarizability: 52.34121 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 9.582851
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds