Molecule

ID:1043

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₆N₄O₁₁
Molecular Mass
484.49864
Exact Mass
484.23805799
Charge
0
InChI
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
InChIKey
SBUJHOSQTJFQJX-NOAMYHISSA-N
Canonic Smiles
OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O
Isomeric Smiles
O([C@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CN)[C@@H]1[C@H](C[C@H]([C@@H]([C@H]1O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)N)O)N)N
Calculated Properties
JChem
LogD (pH = 7.4)
-11.74
LogD (pH = 5.5)
-17.53
Log P
-7.06
Rotatable Bonds
6
H Donor
11
H Acceptors
15
Lipinski's Rule of Five
false
Acid pKa
9.40
Polar Surface Area
282.61
Polarizability
47.57
Molar Refractivity
106.13
LOG S
0.24
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
No Data Available
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Molecule Details
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References
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Bioactivity
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