(2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-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: 304455
• Molecular Formular: C29H31NO8
• Molecular Mass: 521.55834
• Monoisotopic Mass: 521.20496696
• 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)O)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)O)OC
• InChI: InChI=1S/C29H31NO8/c1-30(2)27(33)23-24(16-9-7-6-8-10-16)29(17-11-12-20(36-4)19(31)13-17)28(34,26(23)32)25-21(37-5)14-18(35-3)15-22(25)38-29/h6-15,23-24,26,31-32,34H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
• InChIKey: VOSHNPGEFUCUHH-IDAMAFBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5S,6R)-2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-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)-2,3-dihydroxy-6-(3-hydroxy-4-methoxyphenyl)-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'-Hydroxyrocaglamide

Database IDs

• CAS Number: 189322-67-6

CALCULATED PROPERTIES

• Acid pKa: 9.764367
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 2.0849428
• LogD (pH = 7.4): 2.0831058
• Log P: 2.0849662
• Molar Refractivity: 138.2424 cm^3
• Polarizability: 54.097466 Å^3
• Polar Surface Area: 117.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0