Molecule

ID:125896

General Information
Structure
MolImage
Molecular Formula
C₂₈H₄₀N₂O₉
Molecular Mass
548.6252
Exact Mass
548.27338087
Charge
0
InChI
InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1
InChIKey
UIFFUZWRFRDZJC-SBOOETFBSA-N
Canonic Smiles
CCCCCC[C@H]1C(=O)O[C@H](C)[C@@H](C(=O)O[C@H]([C@@H]1OC(=O)CC(C)C)C)NC(=O)c1cccc(c1O)NC=O
Isomeric Smiles
O=CNc1cccc(c1O)C(=O)N[C@@H]1C(=O)O[C@H]([C@H](OC(=O)CC(C)C)[C@H](C(=O)O[C@@H]1C)CCCCCC)C
Calculated Properties
JChem
LogD (pH = 7.4)
4.70
LogD (pH = 5.5)
4.95
Log P
4.95
Rotatable Bonds
12
H Donor
3
H Acceptors
6
Lipinski's Rule of Five
false
Acid pKa
7.51
Polar Surface Area
157.33
Polarizability
58.74
Molar Refractivity
141.88
LOG S
-6.70
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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