Molecule

ID:111653

General Information
Structure
MolImage
Molecular Formula
C₄₀H₆₈O₄
Molecular Mass
612.96552
Exact Mass
612.51176066
Charge
0
InChI
InChI=1S/C40H68O4/c1-7-8-9-16-20-35(44-32(4)41)21-17-14-12-10-11-13-15-18-22-38(42)43-30-39(5)27-19-28-40(6)36-25-23-33(31(2)3)29-34(36)24-26-37(39)40/h24,29,31,35-37H,7-23,25-28,30H2,1-6H3/t35?,36-,37-,39-,40+/m0/s1
InChIKey
LPCOUOHGPKMPGY-LQWVDSBZSA-N
Canonic Smiles
CCCCCCC(OC(=O)C)CCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C
Isomeric Smiles
CCCCCCC(OC(=O)C)CCCCCCCCCCC(=O)OC[C@]1(C)CCC[C@@]2([C@H]3CCC(=CC3=CC[C@@H]12)C(C)C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
11.3447
LogD (pH = 7.4)
11.3447
Log P
11.3447
Molar Refractivity
184.8861
Polarizability
73.28976
Polar Surface Area
52.6
Rotatable Bonds
22
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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