Molecule

ID:1005

General Information
Structure
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Molecular Formula
C₂₆H₃₈O₄
Molecular Mass
414.57752
Exact Mass
414.2770097
Charge
0
InChI
InChI=1S/C26H38O4/c1-24(2,3)23(29)30-15-22(28)21-9-8-19-18-7-6-16-14-17(27)10-12-25(16,4)20(18)11-13-26(19,21)5/h14,18-21H,6-13,15H2,1-5H3
InChIKey
VVOIQBFMTVCINR-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(=O)COC(=O)C(C)(C)C)C)C
Isomeric Smiles
O=C(C1C2(C(C3C(C4(C(=CC(=O)CC4)CC3)C)CC2)CC1)C)COC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
17.186235
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.572018
LogD (pH = 7.4)
5.572018
Log P
5.572018
Molar Refractivity
117.2614
Polarizability
46.368176
Polar Surface Area
60.44
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.9
LOG S
-5.47
Solubility (Water)
1.41e-03 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
No Data Available
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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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