Molecule

ID:4278

General Information
Structure
MolImage
Molecular Formula
C₂₉H₅₅N₅O₁₈
Molecular Mass
761.7697
Exact Mass
761.35420995
Charge
0
InChI
InChI=1S/C29H55N5O18/c30-3-11-23(51-28-20(43)19(42)17(40)13(5-36)47-28)18(41)15(34)27(45-11)50-24-14(6-37)48-29(21(24)44)52-25-16(39)7(31)1-8(32)22(25)49-26-9(33)2-10(38)12(4-35)46-26/h7-29,35-44H,1-6,30-34H2/t7-,8+,9-,10+,11+,12-,13-,14-,15-,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27-,28-,29+/m1/s1
InChIKey
DBLVDAUGBTYDFR-SWMBIRFSSA-N
Canonic Smiles
OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H](C[C@H]1N)O)N
Isomeric Smiles
NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)C[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-15.09
LogD (pH = 5.5)
-22.38
Log P
-9.39
Rotatable Bonds
12
H Donor
15
H Acceptors
23
Lipinski's Rule of Five
false
Acid pKa
9.64
Polar Surface Area
406.24
Polarizability
74.16
Molar Refractivity
165.56
LOG S
1.46
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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