Molecule

ID:102767

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₈O₁₉
Molecular Mass
678.58992
Exact Mass
678.200729
Charge
0
InChI
InChI=1S/C28H38O19/c1-12(29)37-9-20-22(40-15(4)32)24(42-17(6)34)25(43-18(7)35)27(45-20)47-28(11-39-14(3)31)26(44-19(8)36)23(41-16(5)33)21(46-28)10-38-13(2)30/h20-27H,9-11H2,1-8H3/t20-,21-,22-,23-,24+,25-,26+,27-,28+/m1/s1
InChIKey
ZIJKGAXBCRWEOL-SAXBRCJISA-N
Canonic Smiles
CC(=O)OC[C@@]1(O[C@H]2O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]2OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)COC(=O)C
Isomeric Smiles
O=C(O[C@H]1[C@H](O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@@H]1OC(=O)C)O[C@@]1(O[C@@H]([C@@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)COC(=O)C)C
Calculated Properties
JChem
H Acceptors
11
H Donor
0
LogD (pH = 5.5)
-0.9998317
LogD (pH = 7.4)
-0.9998317
Log P
-0.9998317
Molar Refractivity
141.9861
Polarizability
59.79338
Polar Surface Area
238.09
Rotatable Bonds
21
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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