Molecule

ID:136339

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄O₈
Molecular Mass
416.32231806
Exact Mass
416.18737578
Charge
0
InChI
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1/i3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1
InChIKey
KHZOXXYQSBJDHB-CJVPVOHPSA-N
Canonic Smiles
O[13c]1[13cH][13cH][13c]([13cH][13cH]1)C([13c]1[13cH][13cH][13c]([13cH][13cH]1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)(C)C
Isomeric Smiles
CC(C)([13c]1[13cH][13cH][13c]([13cH][13cH]1)O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
Calculated Properties
JChem
Acid pKa
3.2542336
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.12902485
LogD (pH = 7.4)
-1.3391258
Log P
2.0971818
Molar Refractivity
111.2869
Polarizability
40.123863
Polar Surface Area
136.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation