Molecule

ID:1229

General Information
Structure
MolImage
Molecular Formula
C₂₃H₄₅N₅O₁₄
Molecular Mass
615.6285
Exact Mass
615.29630115
Charge
0
InChI
InChI=1S/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1
InChIKey
UOZODPSAJZTQNH-LSWIJEOBSA-N
Canonic Smiles
OC[C@H]1O[C@H]([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](CO)[C@H]([C@@H]([C@H]1N)O)O)N
Isomeric Smiles
O([C@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2N)CO)[C@@H](N)C[C@@H](N)[C@@H]1O)[C@@H]1O[C@@H]([C@@H](O[C@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2N)CN)[C@H]1O)CO
Calculated Properties
JChem
LogD (pH = 7.4)
-13.16
LogD (pH = 5.5)
-20.63
Log P
-8.31
Rotatable Bonds
9
H Donor
13
H Acceptors
19
Lipinski's Rule of Five
false
Acid pKa
9.58
Polar Surface Area
347.32
Polarizability
59.79
Molar Refractivity
134.24
LOG S
0.63
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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