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

• ChemBase ID: 206200
• Molecular Formular: C27H32O5
• Molecular Mass: 436.53998
• Monoisotopic Mass: 436.22497412
• SMILES: C1(=O)c2c(cc(cc2O)OCc2cc(cc(c2)C)C)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3cc(C)cc(c3)C)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C27H32O5/c1-18-12-19(2)14-21(13-18)17-31-24-15-22-9-5-4-6-10-23(28)11-7-8-20(3)32-27(30)26(22)25(29)16-24/h5,9,12-16,20,29H,4,6-8,10-11,17H2,1-3H3/b9-5+/t20-/m0/s1
• InChIKey: SMJWSYHLFFZHQK-MRSBXDGLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262110
• PubChem CID: 16401549

CALCULATED PROPERTIES

• Acid pKa: 9.582851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.27134
• LogD (pH = 7.4): 7.268558
• Log P: 7.2713757
• Molar Refractivity: 127.5168 cm^3
• Polarizability: 48.58108 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