Molecule

ID:133245

General Information
Structure
MolImage
Molecular Formula
C₄₃H₇₄N₁₄O₁₁
Molecular Mass
963.13486
Exact Mass
962.56614926
Charge
0
InChI
InChI=1S/C43H74N14O11/c1-22(2)20-31-40(65)52-26(10-15-44)35(60)51-29(13-18-47)39(64)57-34(24(4)59)43(68)49-19-14-30(53-36(61)28(12-17-46)54-42(67)33(48)23(3)58)38(63)50-27(11-16-45)37(62)56-32(41(66)55-31)21-25-8-6-5-7-9-25/h5-9,22-24,26-34,58-59H,10-21,44-48H2,1-4H3,(H,49,68)(H,50,63)(H,51,60)(H,52,65)(H,53,61)(H,54,67)(H,55,66)(H,56,62)(H,57,64)
InChIKey
PYHYGIPVYYRJHU-UHFFFAOYSA-N
Canonic Smiles
NCCC(C(=O)NC1CCNC(=O)C(NC(=O)C(CCN)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)C(O)C)NC(=O)C(C(O)C)N
Isomeric Smiles
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)NC(C(=O)N1)Cc1ccccc1)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)N)C(C)O)CCN)CCN
Calculated Properties
JChem
Acid pKa
11.622481
H Acceptors
16
H Donor
16
LogD (pH = 5.5)
-22.693283
LogD (pH = 7.4)
-17.448698
Log P
-8.648065
Molar Refractivity
246.2272
Polarizability
97.70617
Polar Surface Area
432.46
Rotatable Bonds
18
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