(3S)-16-hydroxy-3-methyl-14-(naphthalen-2-ylmethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 207069
• Molecular Formular: C29H30O5
• Molecular Mass: 458.5455
• Monoisotopic Mass: 458.20932406
• SMILES: C1(=O)c2c(cc(cc2O)OCc2cc3c(cc2)cccc3)/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(OCc3ccc4c(c3)cccc4)cc(c2C(=O)O[C@H](CCC1)C)O
• InChI: InChI=1S/C29H30O5/c1-20-8-7-13-25(30)12-4-2-3-11-24-17-26(18-27(31)28(24)29(32)34-20)33-19-21-14-15-22-9-5-6-10-23(22)16-21/h3,5-6,9-11,14-18,20,31H,2,4,7-8,12-13,19H2,1H3/b11-3+/t20-/m0/s1
• InChIKey: HGXOCQPCCRQXJJ-ISAWABDASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-16-hydroxy-3-methyl-14-(naphthalen-2-ylmethoxy)-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: (3S)-16-hydroxy-3-methyl-14-(naphthalen-2-ylmethoxy)-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione

Database IDs

• PubChem SID: 164262979
• PubChem CID: 16401755

CALCULATED PROPERTIES

• Acid pKa: 9.582851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.233974
• LogD (pH = 7.4): 7.231192
• Log P: 7.2340097
• Molar Refractivity: 133.8846 cm^3
• Polarizability: 52.573265 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