2-(3,5-dihydroxyphenyl)-3-[(5-{[(2S,4R,5R,6S)-6-{[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 129496
• Molecular Formular: C42H42O22
• Molecular Mass: 898.76968
• Monoisotopic Mass: 898.21677298
• SMILES: CC1C(C(C(C(O1)OC1C(Oc2cc(cc(c2C1=O)O)O)c1cc(cc(c1)O)O)O)O)OC[C@H]1C([C@H]([C@H]([C@@H](O1)OC1C(Oc2cc(cc(c2C1=O)O)O)c1cc(cc(c1)O)O)O)O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)OC(C(C2=O)OC1OC(C)C(C(C1O)O)OC[C@@H]1O[C@@H](OC2C(Oc3c(C2=O)c(O)cc(c3)O)c2cc(O)cc(c2)O)[C@@H]([C@@H](C1O)O)O)c1cc(O)cc(c1)O
• InChI: InChI=1S/C42H42O22/c1-13-36(33(55)35(57)41(59-13)63-39-30(52)27-22(49)8-20(47)10-24(27)60-37(39)14-2-16(43)6-17(44)3-14)58-12-26-29(51)32(54)34(56)42(62-26)64-40-31(53)28-23(50)9-21(48)11-25(28)61-38(40)15-4-18(45)7-19(46)5-15/h2-11,13,26,29,32-51,54-57H,12H2,1H3/t13?,26-,29?,32+,33?,34+,35?,36?,37?,38?,39?,40?,41?,42-/m0/s1
• InChIKey: YQNGUELNPKCVHT-XMPUZTMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dihydroxyphenyl)-3-[(5-{[(2S,4R,5R,6S)-6-{[2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3,4-dihydroxy-6-methyloxan-2-yl)oxy]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: smitilbin
• Synonyms: Isoastilbin B; Smitilbin

Database IDs

• CAS Number: 222846-33-5
• PubChem SID: 162223789
• PubChem CID: 9889962; 57262904
• Wikipedia Title: Smitilbin

CALCULATED PROPERTIES

• Log P: 2.2997108
• Molar Refractivity: 208.9906 cm^3
• Polarizability: 82.761566 Å^3
• Polar Surface Area: 361.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 7.489975
• H Acceptors: 22
• H Donor: 13
• LogD (pH = 5.5): 2.2953088
• LogD (pH = 7.4): 2.0009112