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

• ChemBase ID: 199753
• Molecular Formular: C28H32O6
• Molecular Mass: 464.55008
• Monoisotopic Mass: 464.21988874
• SMILES: C1(=O)c2c(cc(cc2/C=C/CCCC(=O)CCC[C@@H](O1)C)OCc1ccccc1)OCC1OC1
• Canonical SMILES: C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(OCC1OC1)cc(c2)OCc1ccccc1
• InChI: InChI=1S/C28H32O6/c1-20-9-8-14-23(29)13-7-3-6-12-22-15-24(31-17-21-10-4-2-5-11-21)16-26(27(22)28(30)34-20)33-19-25-18-32-25/h2,4-6,10-12,15-16,20,25H,3,7-9,13-14,17-19H2,1H3/b12-6+/t20-,25?/m0/s1
• InChIKey: PVJPFBIJFVWXIP-KWLULIKJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255663
• PubChem CID: 16399474

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.5816936
• LogD (pH = 7.4): 5.5816936
• Log P: 5.5816936
• Molar Refractivity: 130.6614 cm^3
• Polarizability: 50.614716 Å^3
• Polar Surface Area: 74.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds