Molecule

ID:129452

General Information
Structure
MolImage
Molecular Formula
C₃₁H₅₂N₂O₂₃
Molecular Mass
820.74418
Exact Mass
820.29608593
Charge
0
InChI
InChI=1S/C31H52N2O23/c1-8-17(41)20(44)21(45)28(50-8)53-23-14(7-36)51-27(47)16(33-10(3)38)25(23)54-29-22(46)26(19(43)13(6-35)52-29)56-31(30(48)49)4-11(39)15(32-9(2)37)24(55-31)18(42)12(40)5-34/h8,11-29,34-36,39-47H,4-7H2,1-3H3,(H,32,37)(H,33,38)(H,48,49)/t8-,11-,12+,13+,14+,15+,16+,17+,18+,19-,20+,21-,22+,23+,24+,25+,26-,27?,28-,29-,31-/m0/s1
InChIKey
XBSNXOHQOTUENA-KRAHZTDDSA-N
Canonic Smiles
OC[C@H]([C@H]([C@@H]1O[C@](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]2[C@@H](NC(=O)C)C(O)O[C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@H]([C@H]([C@@H]2O)O)O)CO)(C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
Isomeric Smiles
O=C(O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O[C@H]4[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O4)[C@@H](CO)OC(O)[C@@H]3NC(=O)C)[C@@H]2O)C[C@H](O)[C@@H](NC(=O)C)[C@H]([C@H](O)[C@H](O)CO)O1
Calculated Properties
JChem
LogD (pH = 7.4)
-11.61
LogD (pH = 5.5)
-10.70
Log P
-8.12
Rotatable Bonds
14
H Donor
15
H Acceptors
23
Lipinski's Rule of Five
false
Acid pKa
2.87
Polar Surface Area
402.87
Polarizability
77.95
Molar Refractivity
170.58
LOG S
0.78
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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