(2S,3R,5S,6R)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-2,3-diol

• ChemBase ID: 304463
• Molecular Formular: C26H26O6
• Molecular Mass: 434.48104
• Monoisotopic Mass: 434.17293855
• SMILES: [C@@]12([C@]([C@@H](C[C@H]1O)c1ccccc1)(Oc1c2c(cc(c1)OC)OC)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H](C[C@H]1c1ccccc1)O)c(OC)cc(c3)OC
• InChI: InChI=1S/C26H26O6/c1-29-18-11-9-17(10-12-18)26-20(16-7-5-4-6-8-16)15-23(27)25(26,28)24-21(31-3)13-19(30-2)14-22(24)32-26/h4-14,20,23,27-28H,15H2,1-3H3/t20-,23+,25+,26-/m0/s1
• InChIKey: RRVZOJQBRVGMMK-HCBGRYSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,5S,6R)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(8),9,11-triene-2,3-diol
• IUPAC Traditional name: (2S,3R,5S,6R)-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(8),9,11-triene-2,3-diol
• Synonyms: Aglaiastatin A; Ferrugin; Rocaglaol

Database IDs

• CAS Number: 147059-46-9

CALCULATED PROPERTIES

• Acid pKa: 11.662381
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3694696
• LogD (pH = 7.4): 3.3694463
• Log P: 3.3694701
• Molar Refractivity: 118.56 cm^3
• Polarizability: 46.64491 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder