Molecule

ID:130497

General Information
Structure
MolImage
Molecular Formula
C₅₇H₁₀₄O₉
Molecular Mass
933.43026
Exact Mass
932.76803491
Charge
0
InChI
InChI=1S/C57H104O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h25-27,34-36,51-54,58-60H,4-24,28-33,37-50H2,1-3H3/b34-25+,35-26+,36-27+/t51-,52-,53-/m1/s1
InChIKey
ZEMPKEQAKRGZGQ-ZGLPUVAXSA-N
Canonic Smiles
CCCCCC[C@H](C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)COC(=O)CCCCCCC/C=C/C[C@@H](CCCCCC)O)O
Isomeric Smiles
O=C(CCCCCCC/C=C/C[C@H](O)CCCCCC)OCC(OC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC)COC(=O)CCCCCCC/C=C/C[C@H](O)CCCCCC
Calculated Properties
JChem
Acid pKa
18.401257
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
16.345638
LogD (pH = 7.4)
16.345638
Log P
16.345638
Molar Refractivity
277.2546
Polarizability
109.14561
Polar Surface Area
139.59
Rotatable Bonds
53
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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