Molecule

ID:73265

General Information
Structure
Molecular Formula
C₄₂H₈₄N₁₄O₃₆S₃
Molecular Mass
1457.38356
Exact Mass
1456.43347808
Charge
0
InChI
InChI=1S/2C21H39N7O12.3H2O4S/c2*1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35;3*1-5(2,3)4/h2*4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28);3*(H2,1,2,3,4)/t2*5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+;;;/m00.../s1
InChIKey
QTENRWWVYAAPBI-YCRXJPFRSA-N
Canonic Smiles
OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC.OC[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H]([C@H]([C@@H]3NC(=N)N)O)NC(=N)N)O[C@H]([C@]2(O)C=O)C)[C@H]([C@@H]([C@H]1O)O)NC
Isomeric Smiles
S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1NC(=N)N)O)NC(=N)N)O[C@H]1[C@H](O[C@@H]2O[C@H]([C@@H]([C@H]([C@@H]2NC)O)O)CO)[C@@]([C@@H](O1)C)(O)C=O)O)O.[C@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1NC(=N)N)O)NC(=N)N)O[C@H]1[C@H](O[C@@H]2O[C@H]([C@@H]([C@H]([C@@H]2NC)O)O)CO)[C@@]([C@@H](O1)C)(O)C=O)O)O
Calculated Properties
JChem
Acid pKa
10.877018
H Acceptors
19
H Donor
14
LogD (pH = 5.5)
-13.912841
LogD (pH = 7.4)
-12.161263
Log P
-7.651423
Molar Refractivity
149.4707
Polarizability
52.500404
Polar Surface Area
331.43
Rotatable Bonds
18
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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