Molecule

ID:84885

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₀O₁₁
Molecular Mass
554.5419
Exact Mass
554.17881178
Charge
0
InChI
InChI=1S/C29H30O11/c1-17(30)35-16-25-26(36-18(2)31)27(37-19(3)32)28(38-20(4)33)29(40-25)39-23-13-11-22(12-14-23)24(34)15-10-21-8-6-5-7-9-21/h5-15,25-29H,16H2,1-4H3/t25-,26-,27+,28+,29+/m1/s1
InChIKey
CIOLMTLOCUJIMU-PNHLWVRCSA-N
Canonic Smiles
CC(=O)OC[C@H]1O[C@H](Oc2ccc(cc2)C(=O)/C=C/c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)Oc1ccc(cc1)C(=O)/C=C/c1ccccc1
Calculated Properties
JChem
Acid pKa
17.050028
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
3.0831935
LogD (pH = 7.4)
3.0831935
Log P
3.0831935
Molar Refractivity
137.6083
Polarizability
54.936626
Polar Surface Area
140.73
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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