Molecule

ID:73293

General Information
Structure
Molecular Formula
C₂₂H₂₈N₂O₁₁
Molecular Mass
496.46452
Exact Mass
496.16930973
Charge
0
InChI
InChI=1S/C22H24N2O9.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;/h4-6,12-14,17,25,27-29,32-33H,1-3H3,(H2,23,31);2*1H2/t12-,13-,14+,17+,21-,22+;;/m1../s1
InChIKey
SRRPEXWCHWWJOC-JEKSYDDFSA-N
Canonic Smiles
CN([C@@H]1C(=C(C(=O)N)C(=O)[C@@]2([C@H]1[C@@H](O)[C@H]1C(=C2O)C(=O)c2c([C@@]1(C)O)cccc2O)O)O)C.O.O
Isomeric Smiles
O.O.c1cc(c2c(c1)[C@]([C@@H]1C(=C([C@]3([C@@H]([C@H]1O)[C@@H](C(=C(C3=O)C(=O)N)O)N(C)C)O)O)C2=O)(O)C)O
Calculated Properties
JChem
Acid pKa
0.24295226
H Acceptors
10
H Donor
7
LogD (pH = 5.5)
-5.5841894
LogD (pH = 7.4)
-7.485068
Log P
-4.5983834
Molar Refractivity
115.3982
Polarizability
43.880726
Polar Surface Area
201.85
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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