4,14-dihydroxy-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: 304690
• Molecular Formular: C16H11NO4
• Molecular Mass: 281.26284
• Monoisotopic Mass: 281.06880784
• SMILES: c1(c(c2c3c(c1)c(=O)[nH]c3cc1c2cc(cc1)O)OC)O
• Canonical SMILES: COc1c(O)cc2c3c1c1cc(O)ccc1cc3[nH]c2=O
• InChI: InChI=1S/C16H11NO4/c1-21-15-12(19)6-10-13-11(17-16(10)20)4-7-2-3-8(18)5-9(7)14(13)15/h2-6,18-19H,1H3,(H,17,20)
• InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,14-dihydroxy-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: 4,14-dihydroxy-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
• Synonyms: Aristolactam AIIIa

Database IDs

• CAS Number: 97399-91-2

CALCULATED PROPERTIES

• Acid pKa: 8.892785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.305862
• LogD (pH = 7.4): 2.292344
• Log P: 2.3060365
• Molar Refractivity: 78.8589 cm^3
• Polarizability: 31.361824 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0