Molecule

ID:269

General Information
Structure
MolImage
Molecular Formula
C₃₄H₃₆F₃NO₁₃
Molecular Mass
723.6437496
Exact Mass
723.21387488
Charge
0
InChI
InChI=1S/C34H36F3NO13/c1-4-5-9-21(40)49-13-20(39)33(47)11-16-24(19(12-33)51-22-10-17(27(41)14(2)50-22)38-32(46)34(35,36)37)31(45)26-25(29(16)43)28(42)15-7-6-8-18(48-3)23(15)30(26)44/h6-8,14,17,19,22,27,41,43,45,47H,4-5,9-13H2,1-3H3,(H,38,46)/t14?,17?,19-,22?,27?,33-/m0/s1
InChIKey
ZOCKGBMQLCSHFP-ZQUOIQDWSA-N
Canonic Smiles
CCCCC(=O)OCC(=O)[C@@]1(O)C[C@H](OC2CC(NC(=O)C(F)(F)F)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
Isomeric Smiles
FC(F)(F)C(=O)NC1CC(O[C@H]2C[C@@](O)(Cc3c2c(O)c2c(c3O)C(=O)c3c(C2=O)c(OC)ccc3)C(=O)COC(=O)CCCC)OC(C1O)C
Calculated Properties
JChem
Acid pKa
5.3934793
H Acceptors
12
H Donor
5
LogD (pH = 5.5)
4.1876435
LogD (pH = 7.4)
3.5702426
Log P
4.486147
Molar Refractivity
168.0281
Polarizability
64.89921
Polar Surface Area
215.22
Rotatable Bonds
12
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.67
LOG S
-4.35
Solubility (Water)
3.25e-02 g/l
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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