Molecule

ID:132869

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀O₇
Molecular Mass
406.4694
Exact Mass
406.1991533
Charge
0
InChI
InChI=1S/C22H30O7/c1-10-6-15-20(26,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,28)18(29-12(3)24)11(2)21(14,15)27/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16?,18-,20-,21-,22-/m1/s1
InChIKey
NVKVYBPQQUTLSY-SDHTZHOASA-N
Canonic Smiles
OCC1=C[C@H]2[C@@H]3C([C@]3(O)[C@@H]([C@H]([C@@]2([C@H]2[C@@](C1)(O)C(=O)C(=C2)C)O)C)OC(=O)C)(C)C
Isomeric Smiles
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]2[C@]1([C@@H]1C=C(C(=O)[C@]1(CC(=C2)CO)O)C)O)O)OC(=O)C
Calculated Properties
JChem
Acid pKa
12.506614
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.33975738
LogD (pH = 7.4)
-0.33976072
Log P
-0.33975732
Molar Refractivity
104.9289
Polarizability
41.24931
Polar Surface Area
124.29
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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