Molecule

ID:4021

General Information
Structure
MolImage
Molecular Formula
C₃₁H₅₃NO₂₂
Molecular Mass
791.74602
Exact Mass
791.30592234
Charge
0
InChI
InChI=1S/C31H53NO22/c1-7-13(32-10-3-9(4-33)25(18(40)15(10)37)52-30-23(45)17(39)14(36)8(2)49-30)16(38)22(44)29(48-7)53-27-12(6-35)51-31(24(46)20(27)42)54-26-11(5-34)50-28(47)21(43)19(26)41/h3,7-8,10-47H,4-6H2,1-2H3/t7-,8+,10-,11+,12+,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-,23+,24-,25+,26-,27-,28-,29+,30-,31+/m1/s1
InChIKey
QWNATFSCUHKKDP-KHDASAEXSA-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[C@H]1O[C@@H](C)[C@@H]([C@H]([C@@H]1O)O)O)O)O
Isomeric Smiles
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](N[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4[C@H](CO)O[C@@H](O[C@@H]5[C@H](CO)O[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)C=C2CO)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
11.201132
H Acceptors
23
H Donor
16
LogD (pH = 5.5)
-10.159887
LogD (pH = 7.4)
-8.606521
Log P
-8.338485
Molar Refractivity
168.472
Polarizability
70.49445
Polar Surface Area
380.09
Rotatable Bonds
11
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.42
LOG S
-0.94
Solubility (Water)
8.99e+01 g/l
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...