Molecule

ID:103814

General Information
Structure
MolImage
Molecular Formula
C₃₅H₅₂N₈O₁₂
Molecular Mass
776.83378
Exact Mass
776.37046914
Charge
0
InChI
InChI=1S/C35H52N8O12/c1-18(2)15-24(41-30(49)21-10-12-28(46)38-21)32(51)42-25(16-19-6-8-20(44)9-7-19)33(52)39-22(11-13-29(47)48)31(50)43-26(17-27(37)45)34(53)40-23(35(54)55)5-3-4-14-36/h6-9,18,21-26,44H,3-5,10-17,36H2,1-2H3,(H2,37,45)(H,38,46)(H,39,52)(H,40,53)(H,41,49)(H,42,51)(H,43,50)(H,47,48)(H,54,55)
InChIKey
FBSIBBLIIBINON-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N
Isomeric Smiles
CC(C)CC(NC(=O)C1CCC(=O)N1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)NC(CCCCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2254162
H Acceptors
13
H Donor
11
LogD (pH = 5.5)
-6.837016
LogD (pH = 7.4)
-8.415348
Log P
-5.5734963
Molar Refractivity
190.8085
Polarizability
74.968315
Polar Surface Area
338.54
Rotatable Bonds
24
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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