Molecule

ID:132246

General Information
Structure
MolImage
Molecular Formula
C₅₇H₈₆N₁₄O₁₂S
Molecular Mass
1191.44434
Exact Mass
1190.62703526
Charge
0
InChI
InChI=1S/C57H86N14O12S/c1-34(2)30-42(54(80)65-37(49(61)75)25-29-84-3)64-48(74)33-63-50(76)43(31-35-14-6-4-7-15-35)69-55(81)44(32-36-16-8-5-9-17-36)70-53(79)39(21-23-46(59)72)66-52(78)40(22-24-47(60)73)67-56(82)45-20-13-28-71(45)57(83)41(18-10-11-26-58)68-51(77)38-19-12-27-62-38/h4-9,14-17,34,37-45,62H,10-13,18-33,58H2,1-3H3,(H2,59,72)(H2,60,73)(H2,61,75)(H,63,76)(H,64,74)(H,65,80)(H,66,78)(H,67,82)(H,68,77)(H,69,81)(H,70,79)
InChIKey
HGUMOPZYRIFNRE-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1ccccc1)Cc1ccccc1)CCC(=O)N)CCC(=O)N)NC(=O)C1CCCN1
Isomeric Smiles
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1C(=O)C(CCCCN)NC(=O)C1CCCN1
Calculated Properties
JChem
Acid pKa
11.53853
H Acceptors
14
H Donor
13
LogD (pH = 5.5)
-9.459715
LogD (pH = 7.4)
-7.9434752
Log P
-3.2627497
Molar Refractivity
311.296
Polarizability
122.14463
Polar Surface Area
420.43
Rotatable Bonds
37
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...