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Predicted properties of the compound entered.

ID ABUKTBFSGLUCCG-IOBPTQAVSA-N
Formula C42H32O26
IUPAC Name (1R,3S,4R,5R)-4-{[3-({3,4-dihydroxy-5-[(3,4,5-trihydroxyphenyl)carbonyloxy]phenyl}carbonyloxy)-4,5-dihydroxyphenyl]carbonyloxy}-1-hydroxy-3,5-bis[(3,4,5-trihydroxyphenyl)carbonyloxy]cyclohexane-1-carboxylic acid
SMILES
Standard InChI
Standard InChIKey
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Other Names and Identifiers
Standard InChI (User Input) InChI=1S/C42H32O26/c43-18-1-13(2-19(44)30(18)51)36(56)64-26-9-16(7-24(49)33(26)54)39(59)65-27-10-17(8-25(50)34(27)55)40(60)68-35-28(66-37(57)14-3-20(45)31(52)21(46)4-14)11-42(63,41(61)62)12-29(35)67-38(58)15-5-22(47)32(53)23(48)6-15/h1-10,28-29,35,43-55,63H,11-12H2,(H,61,62)/t28-,29+,35+,42+
Standard InChIKey (User Input) InChIKey=ABUKTBFSGLUCCG-IOBPTQAVSA-N
Non-Standard InChI
Non-Standard InChIKey
Other Names and Identifiers
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Mol-Instincts Database
 
Property Value Unit Accuracy
Absolute Entropy of Ideal Gas at 298.15K and 1bar - - -
Acentric Factor - - -
Critical Compressibility Factor - - -
Critical Pressure - - -
Critical Temperature - - -
Critical Volume - - -
Enthalpy of Formation for Ideal Gas at 298.15K - - -
Liquid Molar Volume at 298.15K - - -
Molecular Weight - - -
Net Standard State Enthalpy of Combustion at 298.15K - - -
Normal Boiling Point - - -
Melting Point - - -
Refractive Index - - -
Solubility Parameter at 298.15K - - -
Standard State Absolute Entropy at 298.15K and 1bar - - -
Standard State Enthalpy of Formation at 298.15K and 1bar - - -
Magnetic Susceptibility - - -
Polarizability - - -
Flash Point - - -
Parachor - - -
Lower Flammability Limit Temperature - - -
Lower Flammability Limit Volume Percent - - -
Upper Flammability Limit Temperature - - -
Upper Flammability Limit Volume Percent - - -
Liquid Density at Normal Boiling Point - - -
Heat of Vaporization at 298.15K - - -
Heat of Vaporization at Normal Boiling Point - - -
Water Solubility - - -
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13C NMR prediction -
COSY -
HSQC/HMBC prediction -
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