Molecule

ID:132690

General Information
Structure
MolImage
Molecular Formula
C₆₆H₁₂₆O₁₆
Molecular Mass
1175.69704
Exact Mass
1174.90458795
Charge
0
InChI
InChI=1S/3C18H34O2.2C6H12O5/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*7-1-3(8)6-5(10)4(9)2-11-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);2*3-10H,1-2H2/b3*10-9-;;/t;;;2*3-,4+,5-,6-/m...11/s1
InChIKey
SPFRYHCSFBFNTR-RKGWDQTMSA-N
Canonic Smiles
OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)O.OC[C@H]([C@H]1OC[C@@H]([C@H]1O)O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.C1O[C@@H]([C@@H]([C@H]1O)O)[C@H](O)CO.C1O[C@@H]([C@@H]([C@H]1O)O)[C@H](O)CO
Calculated Properties
JChem
Acid pKa
4.9881673
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.155865
LogD (pH = 7.4)
4.4022083
Log P
6.783798
Molar Refractivity
87.4022
Polarizability
34.16541
Polar Surface Area
37.3
Rotatable Bonds
49
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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