Molecule

ID:173

General Information
Structure
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Molecular Formula
C₂₈H₃₅FO₇
Molecular Mass
502.5717032
Exact Mass
502.23668168
Charge
0
InChI
InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1
InChIKey
ILKJAFIWWBXGDU-MOGDOJJUSA-N
Canonic Smiles
CC(=O)OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)CCCC3
Isomeric Smiles
F[C@@]12[C@H]([C@H]3[C@@]([C@@]4(OC5(O[C@@H]4C3)CCCC5)C(=O)COC(=O)C)(C[C@@H]1O)C)CCC1=CC(=O)C=C[C@]21C
Calculated Properties
JChem
Acid pKa
13.633899
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.1952636
LogD (pH = 7.4)
3.1952634
Log P
3.1952636
Molar Refractivity
127.8767
Polarizability
50.165337
Polar Surface Area
99.13
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.16
LOG S
-4.81
Solubility (Water)
7.74e-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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