Molecule

ID:133031

General Information
Structure
MolImage
Molecular Formula
C₄₀H₆₄O₈
Molecular Mass
672.93136
Exact Mass
672.46011901
Charge
0
InChI
InChI=1S/C40H64O8/c1-7-9-11-13-15-17-19-21-32(42)47-36-28(4)39(46)30(24-29(26-41)25-38(45)31(39)23-27(3)35(38)44)34-37(5,6)40(34,36)48-33(43)22-20-18-16-14-12-10-8-2/h23-24,28,30-31,34,36,41,45-46H,7-22,25-26H2,1-6H3/t28-,30+,31-,34?,36-,38-,39-,40-/m1/s1
InChIKey
DGOSGFYDFDYMCW-WCCOWUOISA-N
Canonic Smiles
CCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@@H]3[C@]1(OC(=O)CCCCCCCCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO
Isomeric Smiles
CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@@H]2[C@@]1(C2(C)C)OC(=O)CCCCCCCCC)O)C
Calculated Properties
JChem
Acid pKa
12.570371
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
7.726401
LogD (pH = 7.4)
7.726398
Log P
7.726401
Molar Refractivity
187.7482
Polarizability
74.46961
Polar Surface Area
130.36
Rotatable Bonds
21
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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