(4S)-14-methoxy-4-methyl-5-oxa-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

• ChemBase ID: 188298
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: C12=C(N3C(CC2=O)c2c(CC3)cc(cc2)OC)C[C@@H](OC1=O)C
• Canonical SMILES: COc1ccc2c(c1)CCN1C2CC(=O)C2=C1C[C@@H](OC2=O)C
• InChI: InChI=1S/C18H19NO4/c1-10-7-15-17(18(21)23-10)16(20)9-14-13-4-3-12(22-2)8-11(13)5-6-19(14)15/h3-4,8,10,14H,5-7,9H2,1-2H3/t10-,14?/m0/s1
• InChIKey: DLRWZZDTKVAZAC-XLLULAGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-14-methoxy-4-methyl-5-oxa-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione
• IUPAC Traditional name: (4S)-14-methoxy-4-methyl-5-oxa-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11(16),12,14-tetraene-6,8-dione

Database IDs

• PubChem SID: 164244208
• PubChem CID: 16397038

CALCULATED PROPERTIES

• Acid pKa: 17.665602
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0186298
• LogD (pH = 7.4): 2.042111
• Log P: 2.0424187
• Molar Refractivity: 85.972 cm^3
• Polarizability: 32.586685 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds