Molecule

ID:72783

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₇FO₇
Molecular Mass
504.5875832
Exact Mass
504.25233174
Charge
0
InChI
InChI=1S/C28H37FO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1
InChIKey
CIWBQSYVNNPZIQ-XYWKZLDCSA-N
Canonic Smiles
CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CC
Isomeric Smiles
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)COC(=O)CC)OC(=O)CC)C)C)O)F)C
Calculated Properties
JChem
Acid pKa
13.635488
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.9648921
LogD (pH = 7.4)
3.964892
Log P
3.9648921
Molar Refractivity
130.0497
Polarizability
50.98258
Polar Surface Area
106.97
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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