Molecule

ID:134105

General Information
Structure
MolImage
Molecular Formula
C₄₇H₆₈O₁₁
Molecular Mass
809.03622
Exact Mass
808.476163
Charge
0
InChI
InChI=1S/C47H68O11/c1-8-10-12-14-16-18-20-38(49)57-43-31(4)46(54)34(41-44(5,6)47(41,43)58-39(50)21-19-17-15-13-11-9-2)25-33(28-45(53)37(46)24-30(3)42(45)52)29-56-40(51)27-32-22-23-35(48)36(26-32)55-7/h22-26,31,34,37,41,43,48,53-54H,8-21,27-29H2,1-7H3/t31-,34+,37-,41-,43-,45-,46-,47-/m1/s1
InChIKey
FNUXVHZLPOXMCA-WARQNWORSA-N
Canonic Smiles
CCCCCCCCC(=O)O[C@@]12[C@H](OC(=O)CCCCCCCC)[C@@H](C)[C@]3([C@H]([C@@H]1C2(C)C)C=C(COC(=O)Cc1ccc(c(c1)OC)O)C[C@]1([C@H]3C=C(C1=O)C)O)O
Isomeric Smiles
CCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)COC(=O)Cc2ccc(c(c2)OC)O)[C@H]2[C@@]1(C2(C)C)OC(=O)CCCCCCCC)O)C
Calculated Properties
JChem
Acid pKa
9.9353485
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
8.651477
LogD (pH = 7.4)
8.650236
Log P
8.651492
Molar Refractivity
220.8637
Polarizability
87.35104
Polar Surface Area
165.89
Rotatable Bonds
24
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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