11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione

• ChemBase ID: 125646
• Molecular Formular: C17H12O6
• Molecular Mass: 312.27358
• Monoisotopic Mass: 312.0633881
• SMILES: O=C1c2c(=O)oc3c4c(OC5OC=CC45)cc(OC)c3c2CC1
• Canonical SMILES: COc1cc2OC3C(c2c2c1c1CCC(=O)c1c(=O)o2)C=CO3
• InChI: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
• InChIKey: OQIQSTLJSLGHID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.0^2,^9.0^3,^7.0^1^3,^1^7]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
• IUPAC Traditional name: aflatoxin
• Synonyms: Aflatoxin B1; Aflatoxin

Database IDs

• PubChem SID: 162219996
• PubChem CID: 14403
• CHEMBL: 1697694
• Chemspider ID: 13758
• Wikipedia Title: Aflatoxin

CALCULATED PROPERTIES

• Acid pKa: 17.787313
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5843809
• LogD (pH = 7.4): 1.5843809
• Log P: 1.5843809
• Molar Refractivity: 78.5851 cm^3
• Polarizability: 30.196644 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true