Molecule

ID:73157

General Information
Structure
MolImage
Molecular Formula
C₂₃H₄₈N₆O₁₇S
Molecular Mass
712.72222
Exact Mass
712.27966511
Charge
0
InChI
InChI=1S/C23H46N6O13.H2O4S/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;1-5(2,3)4/h5-23,30-36H,1-4,24-29H2;(H2,1,2,3,4)/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23?;/m1./s1
InChIKey
OIXVKQDWLFHVGR-ZGBYEKJCSA-N
Canonic Smiles
OS(=O)(=O)O.OC[C@H]1OC([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N
Isomeric Smiles
[C@@H]1([C@@H]([C@H]([C@H](O[C@@H]1CN)O[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1OC1O[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H]([C@H]([C@@H]([C@H]1N)O)O)CN)CO)O)N)N)N)O)O.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
12.291083
H Acceptors
19
H Donor
13
LogD (pH = 5.5)
-24.511583
LogD (pH = 7.4)
-15.933928
Log P
-8.415177
Molar Refractivity
135.9003
Polarizability
58.22208
Polar Surface Area
353.11
Rotatable Bonds
9
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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