Molecule

ID:105628

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₃
Molecular Mass
332.47698
Exact Mass
332.23514488
Charge
0
InChI
InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/m0/s1
InChIKey
DUHUCHOQIDJXAT-OLVMNOGESA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2C(=O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C
Isomeric Smiles
O=C1[C@H]2[C@H]([C@@H]3CC[C@H](C(=O)C)[C@@]3(C)C1)CC[C@H]1C[C@H](O)CC[C@]21C
Calculated Properties
JChem
Acid pKa
18.296383
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0636873
LogD (pH = 7.4)
3.0636873
Log P
3.0636873
Molar Refractivity
93.574
Polarizability
37.255684
Polar Surface Area
54.37
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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