Molecule

ID:103761

General Information
Structure
MolImage
Molecular Formula
C₄₃H₆₅N₇O₉
Molecular Mass
824.0177
Exact Mass
823.4843767
Charge
0
InChI
InChI=1S/C43H65N7O9/c1-5-7-16-32(45-27-51)38(53)48-35(24-28(3)4)40(55)50-36(25-29-14-10-9-11-15-29)41(56)46-33(17-8-6-2)39(54)49-37(26-30-19-21-31(52)22-20-30)42(57)47-34(43(58)59)18-12-13-23-44/h9-11,14-15,19-22,27-28,32-37,52H,5-8,12-13,16-18,23-26,44H2,1-4H3,(H,45,51)(H,46,56)(H,47,57)(H,48,53)(H,49,54)(H,50,55)(H,58,59)
InChIKey
XZMLMTGOWVWIRV-UHFFFAOYSA-N
Canonic Smiles
CCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC=O)CCCC)CC(C)C)Cc1ccccc1
Isomeric Smiles
CCCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.553231
H Acceptors
10
H Donor
9
LogD (pH = 5.5)
1.1967995
LogD (pH = 7.4)
1.1968064
Log P
1.1994525
Molar Refractivity
221.5943
Polarizability
86.96943
Polar Surface Area
258.15
Rotatable Bonds
28
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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