(12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6,11(15)-tetraene-14,16-dione

• ChemBase ID: 192469
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: N12C3=C(C(=O)O[C@H]3C)C(=O)CC1c1c(CC2)cccc1
• Canonical SMILES: C[C@@H]1OC(=O)C2=C1N1CCc3c(C1CC2=O)cccc3
• InChI: InChI=1S/C16H15NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12H,6-8H2,1H3/t9-,12?/m0/s1
• InChIKey: ZCZNTSILTMUSAF-QHGLUPRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraene-14,16-dione
• IUPAC Traditional name: (12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6,11(15)-tetraene-14,16-dione

Database IDs

• PubChem SID: 164248379
• PubChem CID: 16397851

CALCULATED PROPERTIES

• Acid pKa: 14.261123
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1333115
• LogD (pH = 7.4): 2.1400437
• Log P: 2.1401303
• Molar Refractivity: 74.6434 cm^3
• Polarizability: 28.216658 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds