Molecule

ID:130412

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₃
Molecular Mass
332.47698
Exact Mass
332.23514488
Charge
0
InChI
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKey
ICMWWNHDUZJFDW-IYRCEVNGSA-N
Canonic Smiles
OC=C1C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
Isomeric Smiles
O=C1/C(=C/O)/C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@]2(O)C)C)C1)C
Calculated Properties
JChem
LogD (pH = 7.4)
3.54
LogD (pH = 5.5)
3.55
Log P
3.55
Rotatable Bonds
0
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.87
Polar Surface Area
57.53
Polarizability
38.53
Molar Refractivity
94.60
LOG S
-4.28
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
References
Bioactivity
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