(12S)-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,11(15)-pentaene-14,16-dione

• ChemBase ID: 185978
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: n12c3c(C(=O)O[C@H]3C)c(=O)cc1c1c(CC2)cccc1
• Canonical SMILES: C[C@@H]1OC(=O)c2c1n1CCc3c(c1cc2=O)cccc3
• InChI: InChI=1S/C16H13NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,8-9H,6-7H2,1H3/t9-/m0/s1
• InChIKey: PTTHOUYDANTJBB-VIFPVBQESA-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-1(17),2,4,6,11(15)-pentaene-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-1(17),2,4,6,11(15)-pentaene-14,16-dione

Database IDs

• PubChem SID: 164241888
• PubChem CID: 7077325

CALCULATED PROPERTIES

• Acid pKa: 14.107547
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.051328
• LogD (pH = 7.4): 2.0513773
• Log P: 2.051378
• Molar Refractivity: 76.2675 cm^3
• Polarizability: 28.043333 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