Molecule

ID:133578

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₄O₉
Molecular Mass
490.54276
Exact Mass
490.22028267
Charge
0
InChI
InChI=1S/C26H34O9/c1-12-8-19-24(31,21(12)30)10-17(11-33-14(3)27)9-18-20-23(6,7)26(20,35-16(5)29)22(34-15(4)28)13(2)25(18,19)32/h8-9,13,18-20,22,31-32H,10-11H2,1-7H3/t13-,18+,19-,20-,22-,24-,25-,26-/m1/s1
InChIKey
LASMKIAVFGUYEG-SEYWVDNQSA-N
Canonic Smiles
CC(=O)OCC1=C[C@H]2[C@H]3[C@@](C3(C)C)(OC(=O)C)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C
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)COC(=O)C)O)C)O)OC(=O)C)OC(=O)C
Calculated Properties
JChem
Acid pKa
12.571466
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.54249346
LogD (pH = 7.4)
0.54249054
Log P
0.54249346
Molar Refractivity
123.2319
Polarizability
48.954258
Polar Surface Area
136.43
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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