Molecule

ID:131214

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)31-38(61)50-32(20(5)51)39(62)47-26(13-28(41)53)36(59)48-27(35(58)44-15-30(55)45-24(11-18(2)3)34(57)43-14-29(42)54)17-64-63-16-23(40)33(56)46-25(37(60)49-31)12-21-7-9-22(52)10-8-21/h7-10,18-20,23-27,31-32,51-52H,6,11-17,40H2,1-5H3,(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
XQAKKLKDUOWUIU-UHFFFAOYSA-N
Canonic Smiles
CCC(C1NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)C(O)C)CC(=O)N)C(=O)NCC(=O)NC(C(=O)NCC(=O)N)CC(C)C)C
Isomeric Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)NCC(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)C(C)O
Calculated Properties
JChem
Acid pKa
9.502551
H Acceptors
13
H Donor
13
LogD (pH = 5.5)
-7.2787747
LogD (pH = 7.4)
-5.62318
Log P
-5.30936
Molar Refractivity
233.2783
Polarizability
91.72411
Polar Surface Area
385.46
Rotatable Bonds
16
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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