Molecule

ID:129105

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₅ClO₁₂
Molecular Mass
528.8904
Exact Mass
528.10345392
Charge
0
InChI
InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1
InChIKey
YDIKCZBMBPOGFT-PWUSVEHZSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(OC)c(c(c2)OC)O)O)[C@@H]([C@H]([C@H]1O)O)O.[Cl-]
Isomeric Smiles
COc1cc(cc(c1O)OC)c1c(cc2c(cc(cc2[o+]1)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O.[Cl-]
Calculated Properties
JChem
Acid pKa
6.382928
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
0.11210496
LogD (pH = 7.4)
-1.1929935
Log P
0.166
Molar Refractivity
127.203
Polarizability
48.460262
Polar Surface Area
191.67
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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