Molecule

ID:73037

General Information
Structure
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Molecular Formula
C₂₁H₄₅N₅O₁₁S
Molecular Mass
575.6739
Exact Mass
575.28362829
Charge
0
InChI
InChI=1S/C21H43N5O7.H2O4S/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20;1-5(2,3)4/h9-20,25-29H,5-8,22-24H2,1-4H3;(H2,1,2,3,4)/t9?,10-,11+,12-,13+,14?,15-,16?,17+,18?,19-,20?,21+;/m1./s1
InChIKey
NWQISSNHRDDWRM-UAZJPPNASA-N
Canonic Smiles
OS(=O)(=O)O.CNC([C@@H]1CC[C@H]([C@H](O1)OC1[C@@H](N)C[C@H]([C@@H](C1O)OC1OC[C@](C([C@H]1O)NC)(C)O)N)N)C
Isomeric Smiles
[C@]1(C([C@H](C(OC1)O[C@@H]1C(O)C([C@H](C[C@H]1N)N)O[C@H]1O[C@@H](CC[C@H]1N)C(C)NC)O)NC)(C)O.S(=O)(=O)(O)O
Calculated Properties
JChem
Acid pKa
12.549178
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-17.685123
LogD (pH = 7.4)
-11.792577
Log P
-3.1371555
Molar Refractivity
118.0207
Polarizability
49.566326
Polar Surface Area
199.73
Rotatable Bonds
7
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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