Molecule

ID:133192

General Information
Structure
MolImage
Molecular Formula
C₃₇H₆₂N₂O₂₉
Molecular Mass
998.88418
Exact Mass
998.34382397
Charge
0
InChI
InChI=1S/C37H62N2O29/c1-10(45)38-19-12(47)3-37(36(59)60,68-31(19)22(52)14(49)5-41)61-9-18-25(55)30(66-34-27(57)26(56)23(53)16(7-43)62-34)20(39-11(2)46)33(64-18)67-32-24(54)17(8-44)63-35(28(32)58)65-29(15(50)6-42)21(51)13(48)4-40/h4,12-35,41-44,47-58H,3,5-9H2,1-2H3,(H,38,45)(H,39,46)(H,59,60)
InChIKey
SFMRPVLZMVJKGZ-UHFFFAOYSA-N
Canonic Smiles
OCC(C(C(C(C=O)O)O)OC1OC(CO)C(C(C1O)OC1OC(COC2(CC(O)C(C(O2)C(C(CO)O)O)NC(=O)C)C(=O)O)C(C(C1NC(=O)C)OC1OC(CO)C(C(C1O)O)O)O)O)O
Isomeric Smiles
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC1C(C(C(C(O1)OC1C(C(OC(C1O)OC(C(CO)O)C(C(C=O)O)O)CO)O)NC(=O)C)OC1C(C(C(C(O1)CO)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
2.8601542
H Acceptors
29
H Donor
19
LogD (pH = 5.5)
-14.1593075
LogD (pH = 7.4)
-15.060197
Log P
-11.571136
Molar Refractivity
205.9581
Polarizability
85.852844
Polar Surface Area
510.09
Rotatable Bonds
22
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation