17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one

• ChemBase ID: 305933
• Molecular Formular: C23H20O6
• Molecular Mass: 392.4013
• Monoisotopic Mass: 392.12598836
• SMILES: c12ccc3c(c1C=CC(O2)(C)C)oc1c(c3=O)c2cc(c(cc2OC1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)OCc1c2c(=O)c2c(o1)c1C=CC(Oc1cc2)(C)C
• InChI: InChI=1S/C23H20O6/c1-23(2)8-7-12-15(29-23)6-5-13-21(24)20-14-9-17(25-3)18(26-4)10-16(14)27-11-19(20)28-22(12)13/h5-10H,11H2,1-4H3
• InChIKey: NGQVFILFHVPLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one
• IUPAC Traditional name: 17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^5,^2^0]docosa-1(14),3,5,9,11,15,17,19-octaen-13-one
• Synonyms: Dehydrodeguelin

Database IDs

• CAS Number: 3466-23-7

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.4389179
• LogD (pH = 7.4): 3.4389179
• Log P: 3.4389179
• Molar Refractivity: 108.6247 cm^3
• Polarizability: 41.091457 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0