Molecule

ID:103818

General Information
Structure
MolImage
Molecular Formula
C₃₉H₆₁N₁₁O₁₂S₂
Molecular Mass
940.09814
Exact Mass
939.39425845
Charge
0
InChI
InChI=1S/C39H61N11O12S2/c1-6-19(4)31(49-37(60)25(46-33(56)23(40)16-63)12-21-7-9-22(52)10-8-21)38(61)50-32(20(5)51)39(62)47-26(13-28(41)53)36(59)48-27(17-64)35(58)44-15-30(55)45-24(11-18(2)3)34(57)43-14-29(42)54/h7-10,16,18-20,23-27,31-32,51-52,64H,6,11-15,17,40H2,1-5H3,(H2,41,53)(H2,42,54)(H,43,57)(H,44,58)(H,45,55)(H,46,56)(H,47,62)(H,48,59)(H,49,60)(H,50,61)
InChIKey
SJRRTEZQOSELMP-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N)CC(C)C)CS)CC(=O)N)C(O)C)NC(=O)C(NC(=O)C(C=S)N)Cc1ccc(cc1)O)C
Isomeric Smiles
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C=S)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N
Calculated Properties
JChem
Acid pKa
9.373175
H Acceptors
13
H Donor
14
LogD (pH = 5.5)
-6.112537
LogD (pH = 7.4)
-4.5768147
Log P
-4.3092475
Molar Refractivity
235.741
Polarizability
92.71405
Polar Surface Area
385.46
Rotatable Bonds
28
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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