Molecule
ID:131100
General Information
Molecular Formula
C₄₂H₇₉NO₈
Molecular Mass
726.07856
Exact Mass
725.58056849
Charge
0
InChI
InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17+,31-29+
InChIKey
MVGFIPNJBNBHNC-LSUSWXEESA-N
Canonic Smiles
CCCCCCCCCCCCC/C=C/C(C(NC(=O)CCCCCCC/C=C/CCCCCCCC)COC1OC(CO)C(C(C1O)O)O)O
Isomeric Smiles
CCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCC/C=C/CCCCCCCC)O
Calculated Properties
JChem
Acid pKa
12.1817665
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
9.621734
LogD (pH = 7.4)
9.621728
Log P
9.621736
Molar Refractivity
208.5076
Polarizability
82.56107
Polar Surface Area
148.71
Rotatable Bonds
34
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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