Molecule

ID:104512

General Information
Structure
MolImage
Molecular Formula
C₃₈H₆₀O₉
Molecular Mass
660.8776
Exact Mass
660.4237335
Charge
0
InChI
InChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3
InChIKey
DYHBGVHTKOPQDM-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C3C1(OC(=O)C)C3(C)CO)C=C(CC1(C2C=C(C1=O)C)O)CO
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C2C(C)(CO)C12OC(=O)C
Calculated Properties
JChem
Acid pKa
12.568786
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
5.300525
LogD (pH = 7.4)
5.3005223
Log P
5.300525
Molar Refractivity
180.295
Polarizability
71.42791
Polar Surface Area
150.59
Rotatable Bonds
20
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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