(3S)-14-(benzoyloxy)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl benzoate

• ChemBase ID: 189995
• Molecular Formular: C32H30O7
• Molecular Mass: 526.5764
• Monoisotopic Mass: 526.1991533
• SMILES: C1(=O)c2c(OC(=O)c3ccccc3)cc(OC(=O)c3ccccc3)cc2/C=C/CCCC(=O)CCC[C@@H](O1)C
• Canonical SMILES: O=C1CCC/C=C/c2cc(cc(c2C(=O)O[C@H](CCC1)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C32H30O7/c1-22-12-11-19-26(33)18-10-4-9-17-25-20-27(38-30(34)23-13-5-2-6-14-23)21-28(29(25)32(36)37-22)39-31(35)24-15-7-3-8-16-24/h2-3,5-9,13-17,20-22H,4,10-12,18-19H2,1H3/b17-9+/t22-/m0/s1
• InChIKey: BJSGARCILYNHKU-IXNCKXOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-14-(benzoyloxy)-3-methyl-1,7-dioxo-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecin-16-yl benzoate
• IUPAC Traditional name: (3S)-14-(benzoyloxy)-3-methyl-1,7-dioxo-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecin-16-yl benzoate

Database IDs

• PubChem SID: 164245905
• PubChem CID: 16397406

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.654167
• LogD (pH = 7.4): 7.654167
• Log P: 7.654167
• Molar Refractivity: 147.9835 cm^3
• Polarizability: 56.644417 Å^3
• Polar Surface Area: 95.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds