Molecule

ID:126442

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₇NO₁₀
Molecular Mass
513.49328
Exact Mass
513.16349607
Charge
0
InChI
InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
InChIKey
XREUEWVEMYWFFA-CSKJXFQVSA-N
Canonic Smiles
N[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C
Isomeric Smiles
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]1C[C@@](Cc2c(c3c(c(c12)O)C(=O)c1c(C3=O)cccc1O)O)(C(=O)C)O)N)O
Calculated Properties
JChem
Acid pKa
8.801489
H Acceptors
11
H Donor
6
LogD (pH = 5.5)
-0.1141801
LogD (pH = 7.4)
1.0787874
Log P
2.1299548
Molar Refractivity
128.4092
Polarizability
50.12665
Polar Surface Area
196.84
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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