Molecule

ID:111219

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₆O₂
Molecular Mass
320.50934
Exact Mass
320.27153039
Charge
0
InChI
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
YWYQTGBBEZQBGO-BERLURQNSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](O)C)C)C
Isomeric Smiles
O[C@@H]1CC[C@]2([C@H](CC[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@H]23)[C@@H](O)C)C1)C
Calculated Properties
JChem
Acid pKa
18.296396
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.779437
LogD (pH = 7.4)
3.779437
Log P
3.779437
Molar Refractivity
93.9348
Polarizability
37.734753
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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