Molecule

ID:125728

General Information
Structure
MolImage
Molecular Formula
C₄₂H₃₀O₉
Molecular Mass
678.6822
Exact Mass
678.18898254
Charge
0
InChI
InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1
InChIKey
KUTVNHOAKHJJFL-ZSIJVUTGSA-N
Canonic Smiles
Oc1cc2c3c(c1)O[C@H]([C@@H]3c1cc(O)cc3c1[C@@H](c1c4[C@H]2[C@H](Oc4cc(c1)O)c1ccc(cc1)O)[C@@H](O3)c1ccc(cc1)O)c1ccc(cc1)O
Isomeric Smiles
Oc1ccc(cc1)[C@@H]1[C@H]2c3c4c(O[C@@H](c5ccc(O)cc5)[C@@H]4c4c5[C@H]([C@H](c6ccc(O)cc6)Oc5cc(O)c4)c4c2c(cc(c4)O)O1)cc(O)c3
Calculated Properties
JChem
Acid pKa
8.694049
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
7.6740346
LogD (pH = 7.4)
7.652469
Log P
7.6743107
Molar Refractivity
187.752
Polarizability
71.82258
Polar Surface Area
149.07
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
References
Bioactivity
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