Molecule

ID:4190

General Information
Structure
MolImage
Molecular Formula
C₅₉H₁₀₁N₃O₁₄
Molecular Mass
1076.44494
Exact Mass
1075.72835493
Charge
0
InChI
InChI=1S/C59H101N3O14/c1-38-27-28-39(2)50(72-18)31-29-40(3)56(67)44(7)52(76-59(69)49(36-70-16)61(13)14)24-20-19-21-26-54(65)74-51(25-22-23-48(35-38)71-17)43(6)55(66)41(4)30-32-53(75-58(68)46(9)60(11)12)45(8)57(73-47(10)64)42(5)33-34-62(15)37-63/h19-23,26,28,33-34,37-38,40-46,48-53,55-57,66-67H,24-25,27,29-32,35-36H2,1-18H3/b20-19+,23-22+,26-21+,34-33+,39-28+/t38-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50+,51+,52-,53-,55+,56-,57-/m1/s1
InChIKey
JMXMEKJLQWJRHY-GDEZZODWSA-N
Canonic Smiles
COC[C@@H](C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@@H](C/C=C/[C@@H](C[C@@H](C/C=C(/[C@H](CC[C@H]([C@H]([C@@H]1C)O)C)OC)\C)C)OC)[C@H]([C@H]([C@H](CC[C@H]([C@@H]([C@@H]([C@@H](/C=C/N(C=O)C)C)OC(=O)C)C)OC(=O)[C@@H](N(C)C)C)C)O)C)N(C)C
Isomeric Smiles
COC[C@H](N(C)C)C(=O)O[C@@H]1C/C=C/C=C/C(=O)O[C@@H](C/C=C/[C@@H](C[C@H](C)C/C=C(\C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(=O)C)[C@H](C)/C=C/N(C)C=O
Calculated Properties
JChem
Acid pKa
14.328929
H Acceptors
12
H Donor
2
LogD (pH = 5.5)
5.443106
LogD (pH = 7.4)
7.5700583
Log P
7.7202497
Molar Refractivity
301.8912
Polarizability
118.11791
Polar Surface Area
200.14
Rotatable Bonds
25
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.39
LOG S
-5.83
Solubility (Water)
1.60e-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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