Molecule

ID:129113

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₆O₁₂
Molecular Mass
578.52024
Exact Mass
578.14242627
Charge
0
InChI
InChI=1S/C30H26O12/c31-13-7-19(36)24-23(8-13)42-30(12-2-4-16(33)18(35)6-12)28(40)26(24)25-20(37)10-22-14(27(25)39)9-21(38)29(41-22)11-1-3-15(32)17(34)5-11/h1-8,10,21,26,28-40H,9H2/t21-,26-,28-,29+,30+/m0/s1
InChIKey
GMISZFQPFDAPGI-ZBRHZRBFSA-N
Canonic Smiles
Oc1cc(O)c2c(c1)O[C@@H]([C@H]([C@@H]2c1c(O)cc2c(c1O)C[C@@H]([C@H](O2)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
Isomeric Smiles
Oc1ccc(cc1O)[C@H]1Oc2cc(O)c([C@@H]3c4c(cc(O)cc4O)O[C@@H]([C@H]3O)c3ccc(O)c(O)c3)c(O)c2C[C@@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
3.10
LogD (pH = 5.5)
3.12
Log P
3.12
Rotatable Bonds
3
H Donor
10
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
8.74
Polar Surface Area
220.76
Polarizability
57.64
Molar Refractivity
146.51
LOG S
-2.69
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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