Molecule

ID:92106

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₉NO₁₈
Molecular Mass
677.60516
Exact Mass
677.21671341
Charge
0
InChI
InChI=1S/C28H39NO18/c1-11(30)29-21-24(41-15(5)34)22(19(9-38-12(2)31)45-27(21)44-18(8)37)47-28-26(43-17(7)36)25(42-16(6)35)23(40-14(4)33)20(46-28)10-39-13(3)32/h19-28H,9-10H2,1-8H3,(H,29,30)/t19?,20?,21-,22-,23-,24+,25+,26-,27-,28+/m0/s1
InChIKey
XKTWMUHXXMTTHP-ZPIIPPMVSA-N
Canonic Smiles
CC(=O)OCC1O[C@H](OC(=O)C)[C@H]([C@H]([C@H]1O[C@H]1OC(COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
Isomeric Smiles
O1[C@H](OC(=O)C)[C@H]([C@H]([C@H](C1COC(=O)C)O[C@H]1OC(COC(=O)C)[C@H](OC(=O)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
Calculated Properties
JChem
Acid pKa
11.9854965
H Acceptors
11
H Donor
1
LogD (pH = 5.5)
-1.9035325
LogD (pH = 7.4)
-1.9035422
Log P
-1.9035321
Molar Refractivity
143.4985
Polarizability
60.19292
Polar Surface Area
240.89
Rotatable Bonds
19
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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