Molecule

ID:127751

General Information
Structure
Molecular Formula
C₂₁H₃₂O₃
Molecular Mass
332.47698
Exact Mass
332.23514488
Charge
0
InChI
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13,15-18,22H,3-12H2,1-2H3/t13-,15+,16+,17+,18-,20+,21+/m1/s1
InChIKey
USPYDUPOCUYHQL-VEVMSBRDSA-N
Canonic Smiles
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2
Isomeric Smiles
O=C1C[C@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)CO)CC[C@@H]34)[C@@]2(C)CC1
Calculated Properties
JChem
LogD (pH = 7.4)
3.38
LogD (pH = 5.5)
3.38
Log P
3.38
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
13.86
Polar Surface Area
54.37
Polarizability
38.59
Molar Refractivity
93.58
LOG S
-4.97
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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