Molecule
ID:131711
General Information
Molecular Formula
C₄₈H₉₁NO₈
Molecular Mass
810.23804
Exact Mass
809.67446888
Charge
0
InChI
InChI=1S/C48H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,35,37,41-43,45-48,50-51,53-55H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)/b18-17+,37-35+
InChIKey
WBOZIXHPUPAOIA-YOPMPTLHSA-N
Canonic Smiles
CCCCCCCCCCCCC/C=C/C(C(NC(=O)CCCCCCCCCCCCC/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)CCCCCCCCCCCCC/C=C/CCCCCCCC)O
Calculated Properties
JChem
Acid pKa
12.181224
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
12.289145
LogD (pH = 7.4)
12.28914
Log P
12.289147
Molar Refractivity
236.1136
Polarizability
93.611336
Polar Surface Area
148.71
Rotatable Bonds
40
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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