(2S,3R,4S,5S,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 305589
• Molecular Formular: C27H36O10
• Molecular Mass: 520.56874
• Monoisotopic Mass: 520.23084735
• SMILES: c12c3cc(ccc3O)CC[C@H](CCCCc(c(c(c1OC)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c2)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c3CCCC[C@H](O)CCc4cc(c(c3)c(c2OC)OC)c(O)cc4)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3/t16-,20+,21+,22-,23+,27-/m0/s1
• InChIKey: NPSYWDNXSMBWKP-KUKUFDJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[(11S)-11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(18),2,4,6(19),14,16-hexaen-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: (+)-S-Myricanol glucoside; Epimyricanol glucoside

Database IDs

• CAS Number: 449729-89-9

CALCULATED PROPERTIES

• Acid pKa: 9.790825
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.8291495
• LogD (pH = 7.4): 1.8274198
• Log P: 1.8291715
• Molar Refractivity: 133.1815 cm^3
• Polarizability: 53.76921 Å^3
• Polar Surface Area: 158.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder