5,7-dihydroxy-6,8-bis[(2-methylpiperidin-1-yl)methyl]-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one

• ChemBase ID: 191152
• Molecular Formular: C35H46N2O10
• Molecular Mass: 654.74714
• Monoisotopic Mass: 654.31524568
• SMILES: c12c(c(c(c(c2O)CN2C(C)CCCC2)O)CN2C(C)CCCC2)occ(c1=O)c1ccc(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)cc1
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)c2coc3c(c2=O)c(O)c(c(c3CN2CCCCC2C)O)CN2CCCCC2C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C35H46N2O10/c1-19-7-3-5-13-36(19)15-23-28(39)24(16-37-14-6-4-8-20(37)2)34-27(29(23)40)30(41)25(18-45-34)21-9-11-22(12-10-21)46-35-33(44)32(43)31(42)26(17-38)47-35/h9-12,18-20,26,31-33,35,38-40,42-44H,3-8,13-17H2,1-2H3/t19?,20?,26-,31-,32+,33-,35-/m1/s1
• InChIKey: VPHGNASNUHAYHV-SGEVFMDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-6,8-bis[(2-methylpiperidin-1-yl)methyl]-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-6,8-bis[(2-methylpiperidin-1-yl)methyl]-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one

Database IDs

• PubChem SID: 164247062
• PubChem CID: 16397625

CALCULATED PROPERTIES

• Acid pKa: 3.706927
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -0.5048898
• LogD (pH = 7.4): 0.9875589
• Log P: 1.0874989
• Molar Refractivity: 174.0343 cm^3
• Polarizability: 68.07753 Å^3
• Polar Surface Area: 172.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds