Molecule

ID:136442

General Information
Structure
MolImage
Molecular Formula
C₅₇H₁₀₄O₆
Molecular Mass
903.29984708
Exact Mass
902.84367813
Charge
0
InChI
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,54H,4-24,31-53H2,1-3H3/i1+1,4+1,7+1,10+1,13+1,16+1,19+1,22+1,25+1,28+1,31+1,34+1,37+1,40+1,43+1,46+1,49+1,55+1
InChIKey
PHYFQTYBJUILEZ-QRYQPAGUSA-N
Canonic Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/CCCCCCCC)CO[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3]
Isomeric Smiles
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO[13C](=O)[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2]/[13CH]=[13CH]/[13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH2][13CH3])OC(=O)CCCCCCC/C=C/CCCCCCCC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
20.505795
LogD (pH = 7.4)
20.505795
Log P
20.505795
Molar Refractivity
272.2461
Polarizability
107.34218
Polar Surface Area
78.9
Rotatable Bonds
53
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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