Molecule

ID:130162

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₅O₁₄+
Molecular Mass
561.4683
Exact Mass
561.12443048
Charge
1
InChI
InChI=1S/C26H24O14/c1-35-14-3-9(4-15(36-2)19(14)30)23-24(40-26-22(33)21(32)20(31)16(8-28)39-26)17-11(7-27)25(34)38-13-6-10(29)5-12(37-23)18(13)17/h3-7,16,20-22,26,28-33H,8H2,1-2H3/p+1/t16-,20-,21+,22-,26+/m1/s1
InChIKey
DYYPRYJWENTOEN-DMRYIZGCSA-O
Canonic Smiles
OC[C@H]1O[C@@H](Oc2c([oH+]c3c4c2c(C=O)c(=O)oc4cc(c3)O)c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O=Cc1c2c3c(oc1=O)cc(O)cc3[oH+]c(c1cc(OC)c(O)c(OC)c1)c2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
7.027679
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-1.574914
LogD (pH = 7.4)
-2.1034687
Log P
-1.5622944
Molar Refractivity
145.2458
Polarizability
52.806404
Polar Surface Area
215.26
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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