Molecule

ID:125781

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₀O₁₃
Molecular Mass
586.5407
Exact Mass
586.16864102
Charge
0
InChI
InChI=1S/C29H30O13/c1-2-16-17-6-7-38-26(36)19(17)12-39-28(16)42-29-25(24(35)23(34)21(11-30)40-29)41-27(37)22-18(9-15(32)10-20(22)33)13-4-3-5-14(31)8-13/h2-5,8-10,12,16-17,21,23-25,28-35H,1,6-7,11H2/t16-,17+,21-,23-,24+,25-,28+,29+/m1/s1
InChIKey
DBOVHQOUSDWAPQ-WTONXPSSSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@H]([C@H]2C=C)CCOC3=O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)c1c(O)cc(cc1c1cccc(c1)O)O
Isomeric Smiles
O=C1OCC[C@@H]2C1=CO[C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OC(=O)c1c(c3cccc(O)c3)cc(O)cc1O)CO)[C@@H]2C=C
Calculated Properties
JChem
LogD (pH = 7.4)
2.71
LogD (pH = 5.5)
2.75
Log P
2.75
Rotatable Bonds
8
H Donor
6
H Acceptors
11
Lipinski's Rule of Five
false
Acid pKa
8.44
Polar Surface Area
201.67
Polarizability
57.03
Molar Refractivity
142.35
LOG S
-3.91
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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