(2S,3R,4R,5S,6R)-6-(3,4-dimethoxyphenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-4-carboxamide

• ChemBase ID: 304426
• Molecular Formular: C30H33NO8
• Molecular Mass: 535.58492
• Monoisotopic Mass: 535.22061702
• SMILES: [C@@]12([C@]([C@@H]([C@H]([C@H]1O)C(=O)N(C)C)c1ccccc1)(Oc1c2c(cc(c1)OC)OC)c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(OC)c2c(c1)O[C@@]1([C@@]2(O)[C@H](O)[C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C30H33NO8/c1-31(2)28(33)24-25(17-10-8-7-9-11-17)30(18-12-13-20(36-4)21(14-18)37-5)29(34,27(24)32)26-22(38-6)15-19(35-3)16-23(26)39-30/h7-16,24-25,27,32,34H,1-6H3/t24-,25-,27-,29+,30+/m1/s1
• InChIKey: SKYJJPBOOAAPMV-KKPOPCGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-6-(3,4-dimethoxyphenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(8),9,11-triene-4-carboxamide
• IUPAC Traditional name: (2S,3R,4R,5S,6R)-6-(3,4-dimethoxyphenyl)-2,3-dihydroxy-10,12-dimethoxy-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^2,^6]dodeca-1(8),9,11-triene-4-carboxamide
• Synonyms: 3'-Methoxyrocaglamide

Database IDs

• CAS Number: 189322-69-8

CALCULATED PROPERTIES

• Acid pKa: 11.618016
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.23086
• LogD (pH = 7.4): 2.230834
• Log P: 2.2308602
• Molar Refractivity: 142.7247 cm^3
• Polarizability: 56.00362 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder