Molecule
ID:119639
General Information
Molecular Formula
C₂₄H₃₁FO₆
Molecular Mass
434.4977432
Exact Mass
434.21046693
Charge
0
InChI
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16?,17?,19+,21-,22-,23-,24+/m0/s1
InChIKey
YNDXUCZADRHECN-AFLUZSAWSA-N
Canonic Smiles
OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)CC(O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C
Isomeric Smiles
[C@@]12([C@@]3(C([C@H]4[C@@]([C@@]5(C(=CC(=O)C=C5)CC4)C)(C(C3)O)F)C[C@H]1OC(O2)(C)C)C)C(=O)CO
Calculated Properties
JChem
Acid pKa
13.401961
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.9441179
LogD (pH = 7.4)
1.9441174
Log P
1.9441179
Molar Refractivity
111.5898
Polarizability
43.3673
Polar Surface Area
93.06
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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