Molecule

ID:133943

General Information
Structure
MolImage
Molecular Formula
C₄₈H₇₀Na₄O₄₉S₄
Molecular Mass
1651.25908
Exact Mass
1650.14592974
Charge
0
InChI
InChI=1S/C48H74O49S4.4Na/c49-1-9-29(94-98(63,64)65)37(18(54)41(62)79-9)90-43-20(56)34-26(14(84-43)6-76-34)87-47-24(60)39(31(11(3-51)81-47)96-100(69,70)71)92-45-22(58)36-28(16(86-45)8-78-36)89-48-25(61)40(32(12(4-52)82-48)97-101(72,73)74)93-44-21(57)35-27(15(85-44)7-77-35)88-46-23(59)38(30(10(2-50)80-46)95-99(66,67)68)91-42-19(55)33-17(53)13(83-42)5-75-33;;;;/h9-62H,1-8H2,(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74);;;;/q;4*+1/p-4/t9-,10-,11-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38-,39-,40-,41?,42-,43-,44-,45-,46+,47+,48+;;;;/m1..../s1
InChIKey
QVAKGEVIXLNPPV-CQWLXSKTSA-J
Canonic Smiles
OC[C@H]1O[C@@H](O[C@H]2[C@H]3CO[C@@H]2[C@H]([C@H](O3)O[C@H]2[C@@H](OS(=O)(=O)[O-])[C@@H](CO)O[C@H]([C@@H]2O)O[C@H]2[C@H]3CO[C@@H]2[C@H]([C@H](O3)O[C@@H]2[C@@H](O)C(O)O[C@@H]([C@@H]2OS(=O)(=O)[O-])CO)O)O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O)OS(=O)(=O)[O-])O.[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)[O-])CO)O[C@H]1[C@H]2CO[C@@H]1[C@H]([C@H](O2)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)[O-])CO)O[C@H]1[C@H]2CO[C@@H]1[C@H]([C@H](O2)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1OS(=O)(=O)[O-])CO)O[C@H]1[C@H]2CO[C@@H]1[C@H]([C@H](O2)O[C@H]1[C@H]([C@H](OC([C@@H]1O)O)CO)OS(=O)(=O)[O-])O)O)O)O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-2.535264
H Acceptors
45
H Donor
14
LogD (pH = 5.5)
-19.967213
LogD (pH = 7.4)
-19.967289
Log P
-17.679312
Molar Refractivity
284.2565
Polarizability
126.03451
Polar Surface Area
724.31
Rotatable Bonds
26
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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