Molecule
ID:119640
General Information
Molecular Formula
C₂₈H₃₇FO₆
Molecular Mass
488.5881832
Exact Mass
488.25741712
Charge
0
InChI
InChI=1S/C28H37FO6/c1-6-18(30)14-22(32)28(35-24(34)7-2)16(3)12-21-20-9-8-17-13-19(31)10-11-25(17,4)27(20,29)23(33)15-26(21,28)5/h10-11,13,16,20-21,23,33H,6-9,12,14-15H2,1-5H3/t16?,20-,21?,23?,25-,26-,27-,28-/m0/s1
InChIKey
OZDRZGPTHDUNEK-ABAYJXGCSA-N
Canonic Smiles
CCC(=O)O[C@@]1(C(C)CC2[C@]1(C)CC(O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CC(=O)CC
Isomeric Smiles
[C@]12([C@@](C(=O)CC(=O)CC)(C(CC1[C@H]1[C@@]([C@@]3(C(=CC(=O)C=C3)CC1)C)(C(C2)O)F)C)OC(=O)CC)C
Calculated Properties
JChem
Acid pKa
7.701217
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.560147
LogD (pH = 7.4)
4.386982
Log P
4.5628686
Molar Refractivity
129.0912
Polarizability
50.254017
Polar Surface Area
97.74
Rotatable Bonds
7
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
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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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