Molecule

ID:125507

General Information
Structure
MolImage
Molecular Formula
C₃₆H₂₂O₁₈
Molecular Mass
742.54908
Exact Mass
742.08061386
Charge
0
InChI
InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-21(45)9-23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52-32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
InChIKey
HBJNTPFHQKXWOY-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(cc(c1)O)Oc1c(O)cc(c2c1Oc1c(O)cc(c(c1O2)c1c(O)cc(c2c1Oc1c(O)cc(c(c1O2)Oc1cc(O)cc(c1)O)O)O)O)O
Isomeric Smiles
c1c(cc(cc1O)Oc1c(cc(c2c1Oc1c(cc(c(c1O2)c1c2c(c(cc1O)O)Oc1c(O2)c(cc(c1Oc1cc(cc(c1)O)O)O)O)O)O)O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
4.63
LogD (pH = 5.5)
5.03
Log P
5.03
Rotatable Bonds
4
H Donor
12
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
7.37
Polar Surface Area
298.14
Polarizability
68.12
Molar Refractivity
180.29
LOG S
-5.77
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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