Molecule

ID:132704

General Information
Structure
MolImage
Molecular Formula
C₅₆H₉₁N₁₅O₁₃
Molecular Mass
1182.41444
Exact Mass
1181.69207805
Charge
0
InChI
InChI=1S/C56H91N15O13/c1-5-33(4)45(54(82)70-28-12-19-41(70)53(81)71-29-13-20-42(71)55(83)84)66-47(75)34(14-6-7-23-57)64-48(76)38-16-9-25-67(38)50(78)36(15-8-24-60-56(58)59)65-49(77)39-17-10-26-68(39)52(80)40-18-11-27-69(40)51(79)37(30-32(2)3)63-44(73)31-61-46(74)35-21-22-43(72)62-35/h32-42,45H,5-31,57H2,1-4H3,(H,61,74)(H,62,72)(H,63,73)(H,64,76)(H,65,77)(H,66,75)(H,83,84)(H4,58,59,60)
InChIKey
JXGBFZMUUPNIBD-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)C(CC)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(NC(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)CCCNC(=N)N
Isomeric Smiles
CCC(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CC(C)C)NC(=O)CNC(=O)C1CCC(=O)N1
Calculated Properties
JChem
Acid pKa
-1.0000703
H Acceptors
17
H Donor
11
LogD (pH = 5.5)
-8.587341
LogD (pH = 7.4)
-8.164139
Log P
-6.022288
Molar Refractivity
313.0216
Polarizability
118.18021
Polar Surface Area
401.37
Rotatable Bonds
28
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