Molecule

ID:119247

General Information
Structure
MolImage
Molecular Formula
C₂₃H₅₈N₆O₂₈S₃
Molecular Mass
962.92502
Exact Mass
962.24611825
Charge
0
InChI
InChI=1S/C23H46N6O13.3H2O4S.3H2O/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22;3*1-5(2,3)4;;;/h5-23,30-36H,1-4,24-29H2;3*(H2,1,2,3,4);3*1H2/t5?,6-,7+,8-,9+,10+,11+,12-,13?,14?,15+,16+,17+,18-,19+,20?,21+,22-,23-;;;;;;/m0....../s1
InChIKey
YFVKNPTWRZMSDO-DRQVNUFYSA-N
Canonic Smiles
OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@@H](CN)C([C@@H]([C@H]1N)O)O)O)OC1[C@@H](O)C(N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)C([C@@H]([C@H]1N)O)O)N.O.O.O
Isomeric Smiles
C1([C@H](O[C@@H]2[C@@H]([C@H](C([C@H](O2)CN)O)O)N)[C@H](CC([C@@H]1O)N)N)O[C@H]1[C@@H]([C@H](O[C@H]2[C@@H]([C@H](C([C@@H](O2)CN)O)O)N)[C@H](O1)CO)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.S(=O)(=O)(O)O.O.O.O
Calculated Properties
JChem
Acid pKa
12.291083
H Acceptors
19
H Donor
13
LogD (pH = 5.5)
-24.511583
LogD (pH = 7.4)
-15.933928
Log P
-8.415177
Molar Refractivity
135.9003
Polarizability
58.22208
Polar Surface Area
353.11
Rotatable Bonds
9
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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