(12S)-5-methoxy-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: 187703
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: N12C3=C(C(=O)O[C@H]3C)C(=O)CC1c1c(CC2)cc(cc1)OC
• Canonical SMILES: COc1ccc2c(c1)CCN1C2CC(=O)C2=C1[C@H](C)OC2=O
• InChI: InChI=1S/C17H17NO4/c1-9-16-15(17(20)22-9)14(19)8-13-12-4-3-11(21-2)7-10(12)5-6-18(13)16/h3-4,7,9,13H,5-6,8H2,1-2H3/t9-,13?/m0/s1
• InChIKey: SWVAAXVZZQDMOJ-LLTODGECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S)-5-methoxy-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)-5-methoxy-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: 164243613
• PubChem CID: 16396885

CALCULATED PROPERTIES

• Acid pKa: 14.261196
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9800857
• LogD (pH = 7.4): 1.9824289
• Log P: 1.982459
• Molar Refractivity: 81.1066 cm^3
• Polarizability: 30.751421 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers(3:2)
• Classification: Rare Derivatives of Natural Compounds