Molecule

ID:132893

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₄O₆
Molecular Mass
394.50176
Exact Mass
394.23553881
Charge
0
InChI
InChI=1S/C22H34O6/c1-8-20(5)11-13(24)16-21(6)14(25)9-10-19(3,4)17(21)15(26)18(27-12(2)23)22(16,7)28-20/h8,14-18,25-26H,1,9-11H2,2-7H3/t14-,15-,16+,17-,18-,20-,21+,22-/m0/s1
InChIKey
SUZLHDUTVMZSEV-WESICCPUSA-N
Canonic Smiles
C=C[C@@]1(C)CC(=O)[C@H]2[C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)O
Isomeric Smiles
CC(=O)O[C@H]1[C@H]([C@@H]2[C@]([C@H](CCC2(C)C)O)([C@@H]2[C@@]1(O[C@@](CC2=O)(C)C=C)C)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.95
LogD (pH = 5.5)
1.95
Log P
1.95
Rotatable Bonds
3
H Donor
2
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
13.74
Polar Surface Area
93.06
Polarizability
42.73
Molar Refractivity
103.22
LOG S
-3.24
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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