Molecule

ID:104714

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₆O₂
Molecular Mass
402.65294
Exact Mass
402.34978071
Charge
0
InChI
InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1
InChIKey
GZIFEOYASATJEH-VHFRWLAGSA-N
Canonic Smiles
C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C
Isomeric Smiles
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(O1)c(C)cc(O)c2
Calculated Properties
JChem
Acid pKa
10.141713
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
9.480865
LogD (pH = 7.4)
9.480092
Log P
9.480874
Molar Refractivity
125.2917
Polarizability
49.44939
Polar Surface Area
29.46
Rotatable Bonds
12
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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