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

• ChemBase ID: 305892
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: c1(c(c2c3c(c1)c(=O)[nH]c3cc1c2cccc1OC)O)OC
• Canonical SMILES: COc1cc2c(=O)[nH]c3c2c(c1O)c1cccc(c1c3)OC
• InChI: InChI=1S/C17H13NO4/c1-21-12-5-3-4-8-9(12)6-11-14-10(17(20)18-11)7-13(22-2)16(19)15(8)14/h3-7,19H,1-2H3,(H,18,20)
• InChIKey: QKAHURDEAZTVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-hydroxy-6,14-dimethoxy-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: 15-hydroxy-6,14-dimethoxy-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
• Synonyms: Uvarilactam; Griffithinam

Database IDs

• CAS Number: 240122-32-1

CALCULATED PROPERTIES

• Acid pKa: 8.5513935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.451548
• LogD (pH = 7.4): 2.422569
• Log P: 2.4519305
• Molar Refractivity: 83.3412 cm^3
• Polarizability: 33.284004 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder