Molecule

ID:102447

General Information
Structure
Molecular Formula
C₄₄H₅₆O₇
Molecular Mass
696.91124
Exact Mass
696.40260413
Charge
0
InChI
InChI=1S/C44H56O7/c1-3-5-7-9-11-13-15-17-19-25-41(45)48-33-27-29-37-39(31-33)50-40-32-34(49-42(46)26-20-18-16-14-12-10-8-6-4-2)28-30-38(40)44(37)36-24-22-21-23-35(36)43(47)51-44/h21-24,27-32H,3-20,25-26H2,1-2H3
InChIKey
MYTRGBGGRICZGN-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)CCCCCCCCCCC
Isomeric Smiles
CCCCCCCCCCCC(=O)Oc1ccc2c(Oc3c(ccc(OC(=O)CCCCCCCCCCC)c3)C32OC(=O)c2c3cccc2)c1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
13.105303
LogD (pH = 7.4)
13.105303
Log P
13.105303
Molar Refractivity
201.5949
Polarizability
78.875
Polar Surface Area
88.13
Rotatable Bonds
24
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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