Molecule

ID:536

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₀O₅
Molecular Mass
432.5928
Exact Mass
432.28757438
Charge
0
InChI
InChI=1S/C26H40O5/c1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b8-3+/t21-,22+,23+,24-,25+/m0/s1
InChIKey
GGXICVAJURFBLW-RDSJPUOVSA-N
Canonic Smiles
O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1C/C=C/CCCC(=O)OC(C)C)O
Isomeric Smiles
O[C@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C/CCCC(=O)OC(C)C)CC[C@@H](O)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
14.468507
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.9810123
LogD (pH = 7.4)
3.9810123
Log P
3.9810123
Molar Refractivity
124.3376
Polarizability
48.735634
Polar Surface Area
86.99
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.16
LOG S
-4.53
Solubility (Water)
1.29e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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