Molecule

ID:653

General Information
Structure
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Molecular Formula
C₂₉H₃₂O₁₃
Molecular Mass
588.55658
Exact Mass
588.18429108
Charge
0
InChI
InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
InChIKey
VJJPUSNTGOMMGY-MRVIYFEKSA-N
Canonic Smiles
COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C
Isomeric Smiles
O([C@H]1[C@@H]2[C@@H]([C@@H](c3c1cc1OCOc1c3)c1cc(OC)c(O)c(OC)c1)C(=O)OC2)[C@@H]1O[C@H]2[C@@H](O[C@@H](OC2)C)[C@H](O)[C@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
1.16
LogD (pH = 5.5)
1.16
Log P
1.16
Rotatable Bonds
5
H Donor
3
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
9.33
Polar Surface Area
160.83
Polarizability
58.83
Molar Refractivity
139.02
LOG S
-3.40
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
No Data Available
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Molecule Details
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References
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Bioactivity
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