3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 306282
• Molecular Formular: C33H40O14
• Molecular Mass: 660.6623
• Monoisotopic Mass: 660.24180596
• SMILES: c1(cc(c2c(c1CC=C(C)C)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)C)c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)c1oc2c(CC=C(C)C)c(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O)O
• InChI: InChI=1S/C33H40O14/c1-13(2)6-11-18-19(34)12-20(35)21-24(38)30(28(45-29(18)21)16-7-9-17(42-5)10-8-16)46-33-31(26(40)23(37)15(4)44-33)47-32-27(41)25(39)22(36)14(3)43-32/h6-10,12,14-15,22-23,25-27,31-37,39-41H,11H2,1-5H3/t14-,15-,22-,23-,25+,26+,27+,31+,32-,33-/m0/s1
• InChIKey: TVBJKPLTBPGHDJ-ZJTKNEERSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)chromen-4-one
• Synonyms: 2''-O-Rhamnosylicariside II

Database IDs

• CAS Number: 135293-13-9

CALCULATED PROPERTIES

• Acid pKa: 6.208644
• H Acceptors: 14
• H Donor: 7
• LogD (pH = 5.5): 2.2789767
• LogD (pH = 7.4): 1.0790812
• Log P: 2.3561754
• Molar Refractivity: 165.3456 cm^3
• Polarizability: 64.67502 Å^3
• Polar Surface Area: 214.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder