11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,9,11,17(22),18,20-octaen-13-one

• ChemBase ID: 305864
• Molecular Formular: C25H22O6
• Molecular Mass: 418.43858
• Monoisotopic Mass: 418.14163842
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)oc1c(c3=O)C(Oc2c1ccc(c2)O)C=C(C)C)O
• Canonical SMILES: CC(=CC1Oc2cc(O)ccc2c2c1c(=O)c1c(o2)c2C=CC(Oc2cc1O)(C)C)C
• InChI: InChI=1S/C25H22O6/c1-12(2)9-19-21-22(28)20-16(27)11-18-15(7-8-25(3,4)31-18)23(20)30-24(21)14-6-5-13(26)10-17(14)29-19/h5-11,19,26-27H,1-4H3
• InChIKey: GDQXJMLXEYSICD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1(14),3,5,9,11,17(22),18,20-octaen-13-one
• IUPAC Traditional name: 11,19-dihydroxy-7,7-dimethyl-15-(2-methylprop-1-en-1-yl)-2,8,16-trioxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1(14),3,5,9,11,17(22),18,20-octaen-13-one
• Synonyms: Cyclomorusin

Database IDs

• CAS Number: 62596-34-3

CALCULATED PROPERTIES

• Acid pKa: 7.5030007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.803315
• LogD (pH = 7.4): 4.5489807
• Log P: 4.807576
• Molar Refractivity: 118.4485 cm^3
• Polarizability: 44.38231 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 97.5