Molecule

ID:128647

General Information
Structure
MolImage
Molecular Formula
C₄₀H₆₄O₁₂
Molecular Mass
736.92896
Exact Mass
736.43977749
Charge
0
InChI
InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3
InChIKey
RMIXHJPMNBXMBU-UHFFFAOYSA-N
Canonic Smiles
CC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(CC2OC(C(C(=O)OC(CC3OC(C(C(=O)O1)C)CC3)C)C)CC2)C
Isomeric Smiles
CC1CC2CCC(O2)C(C(=O)OC(CC2CCC(O2)C(C(=O)OC(CC2CCC(O2)C(C(=O)OC(CC2CCC(O2)C(C(=O)O1)C)C)C)C)C)C)C
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
5.435069
LogD (pH = 7.4)
5.435069
Log P
5.435069
Molar Refractivity
189.3468
Polarizability
76.69556
Polar Surface Area
142.12
Rotatable Bonds
0
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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