Molecule

ID:104489

General Information
Structure
MolImage
Molecular Formula
C₃₇H₅₀N₈O₁₃S
Molecular Mass
846.9037
Exact Mass
846.3218047
Charge
0
InChI
InChI=1S/C37H50N8O13S/c1-15(2)25-33(54)44-26(28(49)35(55)56)27(48)23-13-59-34-19(18-7-5-6-8-20(18)41-34)10-21(30(51)40-22(31(52)43-25)11-37(4,58)14-46)39-29(50)16(3)38-32(53)24-9-17(47)12-45(24)36(57)42-23/h5-8,15-17,21-26,28,41,46-47,49,58H,9-14H2,1-4H3,(H,38,53)(H,39,50)(H,40,51)(H,42,57)(H,43,52)(H,44,54)(H,55,56)
InChIKey
BYPSVXOZIRQBFU-UHFFFAOYSA-N
Canonic Smiles
OCC(CC1NC(=O)C2NC(=O)C(C)NC(=O)C3CC(CN3C(=O)NC(C(=O)C(NC(=O)C(NC1=O)C(C)C)C(C(=O)O)O)CSc1c(C2)c2ccccc2[nH]1)O)(O)C
Isomeric Smiles
CC(C)C1NC(=O)C(CC(C)(O)CO)NC(=O)C2Cc3c([nH]c4c3cccc4)SCC(NC(=O)N3CC(O)CC3C(=O)NC(C)C(=O)N2)C(=O)C(NC1=O)C(O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5126126
H Acceptors
13
H Donor
12
LogD (pH = 5.5)
-5.9288006
LogD (pH = 7.4)
-7.3213983
Log P
-3.9492478
Molar Refractivity
205.0767
Polarizability
81.595406
Polar Surface Area
328.92
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...