Molecule

ID:125851

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₀O₁₂
Molecular Mass
534.5092
Exact Mass
534.1737264
Charge
0
InChI
InChI=1S/C26H30O12/c1-26(2,35)8-7-13-15(36-25-22(34)20(32)18(30)16(10-27)37-25)9-14(29)17-19(31)21(33)23(38-24(13)17)11-3-5-12(28)6-4-11/h3-6,9,16,18,20,22,25,27-30,32-35H,7-8,10H2,1-2H3/t16-,18-,20-,22-,25-/m1/s1
InChIKey
UNHHWEHQUUGKEE-BGCJFSMVSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2CCC(O)(C)C)oc(c(c3=O)O)c2ccc(cc2)O)[C@@H]([C@@H]([C@@H]1O)O)O
Isomeric Smiles
O=c1c2c(O)cc(O[C@@H]3O[C@@H]([C@@H](O)[C@@H](O)[C@H]3O)CO)c(c2oc(c2ccc(O)cc2)c1O)CCC(O)(C)C
Calculated Properties
JChem
Acid pKa
8.243043
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
0.85404855
LogD (pH = 7.4)
0.7954975
Log P
0.8548285
Molar Refractivity
132.2546
Polarizability
51.2331
Polar Surface Area
206.6
Rotatable Bonds
7
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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