Molecule

ID:130518

General Information
Structure
MolImage
Molecular Formula
C₇₂H₁₀₄Na₈O₄₈S₈
Molecular Mass
2178.00552
Exact Mass
2176.26442734
Charge
0
InChI
InChI=1S/C72H112O48S8.8Na/c73-33(74)1-9-121-17-25-57-41(89)49(97)65(105-25)114-58-26(18-122-10-2-34(75)76)107-67(51(99)43(58)91)116-60-28(20-124-12-4-36(79)80)109-69(53(101)45(60)93)118-62-30(22-126-14-6-38(83)84)111-71(55(103)47(62)95)120-64-32(24-128-16-8-40(87)88)112-72(56(104)48(64)96)119-63-31(23-127-15-7-39(85)86)110-70(54(102)46(63)94)117-61-29(21-125-13-5-37(81)82)108-68(52(100)44(61)92)115-59-27(19-123-11-3-35(77)78)106-66(113-57)50(98)42(59)90;;;;;;;;/h25-32,41-72,89-104H,1-24H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88);;;;;;;;/q;8*+1/p-8/t25-,26-,27-,28-,29-,30-,31-,32-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-;;;;;;;;/m1......../s1
InChIKey
KMGKABOMYQLLDJ-VKHHSAQNSA-F
Canonic Smiles
[O-]C(=O)CCSC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CSCCC(=O)[O-])O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@@H]6[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]6O)CSCCC(=O)[O-])[C@H](O)[C@H]5O)CSCCC(=O)[O-])[C@H](O)[C@H]4O)CSCCC(=O)[O-])[C@@H]([C@H]3O)O)CSCCC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O=C([O-])CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]3CSCCC(=O)[O-])O[C@@H]3[C@H](O[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CSCCC(=O)[O-])O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CSCCC(=O)[O-])O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]3O)CSCCC(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.8166935
H Acceptors
48
H Donor
16
LogD (pH = 5.5)
-19.654716
LogD (pH = 7.4)
-31.796328
Log P
-5.4171715
Molar Refractivity
519.3376
Polarizability
177.42444
Polar Surface Area
792.4
Rotatable Bonds
40
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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