Molecule

ID:4189

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₂N₄O₁₄
Molecular Mass
622.61938
Exact Mass
622.26975204
Charge
0
InChI
InChI=1S/C25H42N4O14/c1-8(33)26-14-17(36)16(35)11(6-31)39-23(14)42-22-12(7-32)40-24(15(19(22)38)27-9(2)34)41-21-10(5-30)20-13(18(21)37)28-25(43-20)29(3)4/h10-24,30-32,35-38H,5-7H2,1-4H3,(H,26,33)(H,27,34)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,20-,21+,22+,23-,24-/m0/s1
InChIKey
MDWNFWDBQGOKNZ-XYUDZHFQSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)[C@H]3[C@@H]([C@H]2O)N=C(O3)N(C)C)[C@@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@H]([C@H]1NC(=O)C)O)O)O)NC(=O)C
Isomeric Smiles
CN(C)C1=N[C@@H]2[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4NC(=O)C)[C@@H](O)[C@H]3NC(=O)C)[C@@H](CO)[C@@H]2O1
Calculated Properties
JChem
Acid pKa
11.806896
H Acceptors
16
H Donor
9
LogD (pH = 5.5)
-7.148352
LogD (pH = 7.4)
-5.9484215
Log P
-5.8492174
Molar Refractivity
138.7099
Polarizability
56.523228
Polar Surface Area
261.56
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.34
LOG S
-1.2
Solubility (Water)
3.94e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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