Molecule

ID:133248

General Information
Structure
MolImage
Molecular Formula
C₃₁H₅₂N₂O₂₃
Molecular Mass
820.74418
Exact Mass
820.29608593
Charge
0
InChI
InChI=1S/C31H52N2O23/c1-9-18(43)21(46)22(47)28(51-9)54-25(15(42)7-36)24(12(5-34)32-10(2)38)53-29-23(48)27(20(45)16(8-37)52-29)56-31(30(49)50)4-13(40)17(33-11(3)39)26(55-31)19(44)14(41)6-35/h5,9,12-29,35-37,40-48H,4,6-8H2,1-3H3,(H,32,38)(H,33,39)(H,49,50)
InChIKey
INZOTETZQBPBCE-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C(C(CO)O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)OC1(CC(O)C(C(O1)C(C(CO)O)O)NC(=O)C)C(=O)O)O)NC(=O)C
Isomeric Smiles
CC1C(C(C(C(O1)OC(C(CO)O)C(C(C=O)NC(=O)C)OC1C(C(C(C(O1)CO)O)OC1(CC(C(C(O1)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
2.8881383
H Acceptors
23
H Donor
15
LogD (pH = 5.5)
-11.316751
LogD (pH = 7.4)
-12.239903
Log P
-8.753391
Molar Refractivity
172.0011
Polarizability
71.32387
Polar Surface Area
410.71
Rotatable Bonds
18
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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