1-(2,3,8,9-tetramethoxy-5,12-dimethylchrysen-6-yl)ethan-1-one

• ChemBase ID: 187803
• Molecular Formular: C26H26O5
• Molecular Mass: 418.48164
• Monoisotopic Mass: 418.17802393
• SMILES: c12c(c3c(c(c2C)C(=O)C)cc(c(c3)OC)OC)cc(c2c1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2c(C(=O)C)c(C)c3c(c2cc1OC)cc(c1c3cc(OC)c(c1)OC)C
• InChI: InChI=1S/C26H26O5/c1-13-8-18-17-10-22(29-5)24(31-7)12-20(17)25(15(3)27)14(2)26(18)19-11-23(30-6)21(28-4)9-16(13)19/h8-12H,1-7H3
• InChIKey: DLIGRHKIFRZHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,8,9-tetramethoxy-5,12-dimethylchrysen-6-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3,8,9-tetramethoxy-5,12-dimethylchrysen-6-yl)ethanone

Database IDs

• PubChem SID: 164243713
• PubChem CID: 1773042

CALCULATED PROPERTIES

• Acid pKa: 15.924889
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.895481
• LogD (pH = 7.4): 4.895481
• Log P: 4.895481
• Molar Refractivity: 121.7466 cm^3
• Polarizability: 50.268307 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds