14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one

• ChemBase ID: 306028
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1(c(c2c3c(c1)c(=O)[nH]c3cc1c2cccc1)OC)O
• Canonical SMILES: COc1c(O)cc2c3c1c1ccccc1cc3[nH]c2=O
• InChI: InChI=1S/C16H11NO3/c1-20-15-12(18)7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15/h2-7,18H,1H3,(H,17,19)
• InChIKey: ZEKAIRFOYPDZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-hydroxy-15-methoxy-10-azatetracyclo[7.6.1.0^2,^7.0^1^2,^1^6]hexadeca-1(15),2,4,6,8,12(16),13-heptaen-11-one
• IUPAC Traditional name: aristolactam aii
• Synonyms: Aristolactam AII

Database IDs

• CAS Number: 53948-07-5

CALCULATED PROPERTIES

• Acid pKa: 8.961488
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.609453
• LogD (pH = 7.4): 2.5979345
• Log P: 2.6096017
• Molar Refractivity: 76.878 cm^3
• Polarizability: 30.790297 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder