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

• ChemBase ID: 304427
• Molecular Formular: C29H31NO7
• Molecular Mass: 505.55894
• Monoisotopic Mass: 505.21005234
• SMILES: [C@@]12([C@]([C@@H]([C@H]([C@H]1O)C(=O)N(C)C)c1ccccc1)(Oc1c2c(cc(c1)OC)OC)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC
• InChI: InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
• InChIKey: DAPAQENNNINUPW-IDAMAFBJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 84573-16-0

CALCULATED PROPERTIES

• Acid pKa: 11.62675
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3885312
• LogD (pH = 7.4): 2.3885057
• Log P: 2.3885314
• Molar Refractivity: 136.2615 cm^3
• Polarizability: 53.469883 Å^3
• Polar Surface Area: 97.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5