Molecule

ID:53170

General Information
Structure
MolImage
Molecular Formula
C₅₈H₁₁₁NO₇S
Molecular Mass
966.56944
Exact Mass
965.8081259
Charge
0
InChI
InChI=1S/C58H111NO7S/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-54(60)59-53(57(63)66-58(4,5)6)51-67-50-52(65-56(62)48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)49-64-55(61)47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h52-53H,7-51H2,1-6H3,(H,59,60)
InChIKey
GSRMFGLPZIIYJT-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)CSCC(C(=O)OC(C)(C)C)NC(=O)CCCCCCCCCCCCCCC
Isomeric Smiles
S(CC(NC(=O)CCCCCCCCCCCCCCC)C(=O)OC(C)(C)C)CC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Calculated Properties
JChem
Acid pKa
12.314882
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
19.617464
LogD (pH = 7.4)
19.61746
Log P
19.617464
Molar Refractivity
284.9738
Polarizability
114.133514
Polar Surface Area
108.0
Rotatable Bonds
55
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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