Molecule

ID:133581

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₆
Molecular Mass
364.43272
Exact Mass
364.18858862
Charge
0
InChI
InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14?,16-,18+,19-,20-/m1/s1
InChIKey
QGVLYPPODPLXMB-IVUHWGAKSA-N
Canonic Smiles
OCC1=C[C@H]2[C@@H]3[C@@](C3(C)C)(O)[C@@H]([C@H]([C@@]2([C@H]2[C@](C1)(O)C(=O)C(=C2)C)O)C)O
Isomeric Smiles
C[C@@H]1[C@H]([C@@]2([C@H](C2(C)C)[C@H]2[C@]1([C@@H]1C=C(C(=O)[C@@]1(CC(=C2)CO)O)C)O)O)O
Calculated Properties
JChem
Acid pKa
12.48295
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.7808828
LogD (pH = 7.4)
-0.78088635
Log P
-0.7808827
Molar Refractivity
95.7774
Polarizability
37.398468
Polar Surface Area
118.22
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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