Molecule

ID:105787

General Information
Structure
MolImage
Molecular Formula
C₅₆H₇₈N₁₆O₁₂
Molecular Mass
1167.31852
Exact Mass
1166.59851202
Charge
0
InChI
InChI=1S/C56H78N16O12/c1-30(2)46(70-49(78)39(13-9-19-62-56(58)59)65-48(77)38(57)25-45(75)76)53(82)67-41(22-34-15-17-37(74)18-16-34)51(80)71-47(31(3)4)54(83)68-42(23-35-26-60-28-63-35)50(79)69-43(24-36-27-61-29-64-36)55(84)72-20-10-14-44(72)52(81)66-40(32(5)73)21-33-11-7-6-8-12-33/h6-8,11-12,15-18,26-31,38-44,46-47,74H,9-10,13-14,19-25,57H2,1-5H3,(H,60,63)(H,61,64)(H,65,77)(H,66,81)(H,67,82)(H,68,83)(H,69,79)(H,70,78)(H,71,80)(H,75,76)(H4,58,59,62)
InChIKey
IMMKELPWVYZRLC-UHFFFAOYSA-N
Canonic Smiles
NC(=N)NCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)C)Cc1ccccc1)Cc1[nH]cnc1)Cc1[nH]cnc1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)C(CC(=O)O)N
Isomeric Smiles
CC(C)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
3.4500296
H Acceptors
18
H Donor
15
LogD (pH = 5.5)
-7.814941
LogD (pH = 7.4)
-5.212377
Log P
-4.408836
Molar Refractivity
313.9114
Polarizability
117.618675
Polar Surface Area
443.89
Rotatable Bonds
32
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...