Molecule

ID:169

General Information
Structure
MolImage
Molecular Formula
C₂₅H₄₃NO₁₈
Molecular Mass
645.60482
Exact Mass
645.24801354
Charge
0
InChI
InChI=1S/C25H43NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44-21-9(4-28)41-23(39)18(36)16(21)34/h2,6,8-39H,3-5H2,1H3/t6-,8+,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-/m1/s1
InChIKey
XUFXOAAUWZOOIT-JMPDRRIHSA-N
Canonic Smiles
OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
Isomeric Smiles
[C@H]1([C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C)N[C@H]1C=C([C@@H]([C@@H]([C@H]1O)O)O)CO)O)O
Calculated Properties
JChem
Acid pKa
11.225573
H Acceptors
19
H Donor
14
LogD (pH = 5.5)
-9.150389
LogD (pH = 7.4)
-7.7692995
Log P
-7.6145587
Molar Refractivity
137.6024
Polarizability
57.392616
Polar Surface Area
321.17
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.66
LOG S
-0.64
Solubility (Water)
1.48e+02 g/l
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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