Molecule

ID:132411

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-RBVQMQRASA-N
Canonic Smiles
CCCCCCC1C(=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
CCCCCCC1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c1cccc(c1O)NC=O)C)OC(=O)CC(C)C
Calculated Properties
JChem
Acid pKa
7.510312
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
4.9459143
LogD (pH = 7.4)
4.7034187
Log P
4.950101
Molar Refractivity
141.8772
Polarizability
55.32945
Polar Surface Area
157.33
Rotatable Bonds
12
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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