Molecule

ID:106592

General Information
Structure
MolImage
Molecular Formula
C₅₆H₆₉N₁₃O₉
Molecular Mass
1068.22876
Exact Mass
1067.53412085
Charge
0
InChI
InChI=1S/C56H69N13O9/c1-33(2)27-44(68-55(74)76-31-35-15-7-5-8-16-35)51(72)65-41(21-13-25-61-53(57)58)49(70)63-37-23-24-40-46(29-37)78-47-30-43(38-19-11-12-20-39(38)48(47)64-40)67-50(71)42(22-14-26-62-54(59)60)66-52(73)45(28-34(3)4)69-56(75)77-32-36-17-9-6-10-18-36/h5-12,15-20,23-24,29-30,33-34,41-42,44-45H,13-14,21-22,25-28,31-32H2,1-4H3,(H,63,70)(H,65,72)(H,66,73)(H,68,74)(H,69,75)(H4,57,58,61)(H4,59,60,62)/b67-43-/t41-,42+,44-,45+/m0/s1
InChIKey
SYBBLYDOJVMJAV-RDYSOLCBSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)Nc1ccc2c(c1)oc1c(n2)c2ccccc2/c(=N\C(=O)[C@H](NC(=O)[C@H](NC(=O)OCc2ccccc2)CC(C)C)CCCNC(=N)N)/c1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
Isomeric Smiles
NC(=N)NCCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)/N=c\1/cc2oc3cc(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)OCc4ccccc4)CC(C)C)ccc3nc2c2c1cccc2
Calculated Properties
JChem
Acid pKa
12.157019
H Acceptors
15
H Donor
11
LogD (pH = 5.5)
0.19756141
LogD (pH = 7.4)
0.20676349
Log P
4.4435334
Molar Refractivity
317.2449
Polarizability
111.96907
Polar Surface Area
338.78
Rotatable Bonds
27
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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