Molecule

ID:72993

General Information
Structure
MolImage
Molecular Formula
C₃₃H₄₂O₁₉
Molecular Mass
742.67518
Exact Mass
742.23202912
Charge
0
InChI
InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1
InChIKey
IYVFNTXFRYQLRP-VVSTWUKXSA-N
Canonic Smiles
OCCOc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)OCCO)OCCO
Isomeric Smiles
c1c(cc2c(c1O)c(=O)c(c(o2)c1cc(c(cc1)OCCO)OCCO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)OCCO
Calculated Properties
JChem
Acid pKa
8.342624
H Acceptors
19
H Donor
10
LogD (pH = 5.5)
-2.5020032
LogD (pH = 7.4)
-2.5479064
Log P
-2.5013847
Molar Refractivity
172.4689
Polarizability
68.46069
Polar Surface Area
293.21
Rotatable Bonds
15
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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