Molecule

ID:1701

General Information
Structure
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Molecular Formula
C₄₂H₆₀N₆O₁₁
Molecular Mass
824.9594
Exact Mass
824.43200677
Charge
0
InChI
InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26-,31+,32-,37+/m1/s1
InChIKey
YFSXYWAZCKMYJN-IRWFPOEQSA-N
Canonic Smiles
OC[C@@H](N(C(=O)CCCCCCCCC(C)C)C)C(=O)N[C@@H](C(=O)NCC(=O)N([C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2cc(c3cc1ccc3O)c(O)cc2)C(=O)O)C)C
Isomeric Smiles
CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)c(c2)c2cc1ccc2O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.535353
H Acceptors
11
H Donor
8
LogD (pH = 5.5)
0.0662177
LogD (pH = 7.4)
-1.3627166
Log P
2.024163
Molar Refractivity
216.7778
Polarizability
85.47567
Polar Surface Area
255.01
Rotatable Bonds
18
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.92
LOG S
-5.01
Solubility (Water)
8.15e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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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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