Molecule

ID:724

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₃FO₆
Molecular Mass
436.5136232
Exact Mass
436.226117
Charge
0
InChI
InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1
InChIKey
POPFMWWJOGLOIF-XWCQMRHXSA-N
Canonic Smiles
OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)CC[C@]21C)F)(C)C
Isomeric Smiles
F[C@H]1C[C@H]2[C@H]3[C@@]([C@@]4(OC(O[C@@H]4C3)(C)C)C(=O)CO)(C[C@H](O)[C@@H]2[C@@]2(C1=CC(=O)CC2)C)C
Calculated Properties
JChem
Acid pKa
13.73489
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.5629681
LogD (pH = 7.4)
1.5629679
Log P
1.5629681
Molar Refractivity
110.7919
Polarizability
43.61583
Polar Surface Area
93.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.02
LOG S
-3.88
Solubility (Water)
5.78e-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
No Data Available
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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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