Molecule

ID:73067

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₈O₇
Molecular Mass
414.53292
Exact Mass
414.26175356
Charge
0
InChI
InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1
InChIKey
QAQJMLQRFWZOBN-LAUBAEHRSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O
Isomeric Smiles
O1[C@@H](C(=C(C1=O)O)O)[C@H](COC(=O)CCCCCCCCCCCCCCC)O
Calculated Properties
JChem
Acid pKa
4.4510617
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
3.922825
LogD (pH = 7.4)
2.1592975
Log P
5.007495
Molar Refractivity
110.6235
Polarizability
43.71489
Polar Surface Area
113.29
Rotatable Bonds
18
Lipinski's Rule of Five
false
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
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Molecule Details
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References
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Bioactivity
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