Molecule

ID:127032

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₂O₁₆
Molecular Mass
638.48608
Exact Mass
638.09078462
Charge
0
InChI
InChI=1S/C30H22O16/c31-10-4-9(28-26(43)24(41)20-14(35)6-16(37)22(39)30(20)46-28)18(7-11(10)32)44-17-2-1-8(3-12(17)33)27-25(42)23(40)19-13(34)5-15(36)21(38)29(19)45-27/h1-7,25-28,31-39,42-43H/t25?,26?,27?,28-/m1/s1
InChIKey
VAUTUAYUHVHNJR-HLTHPTTOSA-N
Canonic Smiles
Oc1cc(ccc1Oc1cc(O)c(cc1[C@H]1Oc2c(O)c(O)cc(c2C(=O)C1O)O)O)C1Oc2c(O)c(O)cc(c2C(=O)C1O)O
Isomeric Smiles
c1cc(c(cc1C1C(C(=O)c2c(O1)c(c(cc2O)O)O)O)O)Oc1cc(c(cc1[C@@H]1C(C(=O)c2c(O1)c(c(cc2O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
7.576257
H Acceptors
15
H Donor
11
LogD (pH = 5.5)
2.8526347
LogD (pH = 7.4)
2.5969858
Log P
2.8562446
Molar Refractivity
151.3815
Polarizability
57.980347
Polar Surface Area
284.36
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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