Molecule

ID:132531

General Information
Structure
MolImage
Molecular Formula
C₄₃H₈₃NO₈S
Molecular Mass
774.18602
Exact Mass
773.58393962
Charge
0
InChI
InChI=1S/C42H80NO4.CH4O4S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-6(2,3)4/h20-23,40H,6-19,24-39H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/b22-20-,23-21-;
InChIKey
RSMRWWHFJMENJH-LQDDAWAPSA-M
Canonic Smiles
COS(=O)(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)C[N+](C)(C)C
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
9.603935
LogD (pH = 7.4)
9.603935
Log P
9.603935
Molar Refractivity
215.9765
Polarizability
80.64132
Polar Surface Area
52.6
Rotatable Bonds
38
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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