(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 209448
• Molecular Formular: C29H36O15
• Molecular Mass: 624.58714
• Monoisotopic Mass: 624.20542045
• SMILES: c12C(=O)C[C@H](Oc1cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)cc2O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
• InChIKey: GUMSHIGGVOJLBP-SLRPQMTOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one

Database IDs

• PubChem SID: 164265358
• PubChem CID: 5284419

CALCULATED PROPERTIES

• Acid pKa: 9.835383
• H Acceptors: 15
• H Donor: 7
• LogD (pH = 5.5): -0.16868283
• LogD (pH = 7.4): -0.17024095
• Log P: -0.16866294
• Molar Refractivity: 145.2493 cm^3
• Polarizability: 58.561905 Å^3
• Polar Surface Area: 223.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds