Molecule

ID:133409

General Information
Structure
MolImage
Molecular Formula
C₄₂H₄₀O₂₁
Molecular Mass
880.7544
Exact Mass
880.2062083
Charge
0
InChI
InChI=1S/C42H40O21/c1-22(43)52-17-57-34-15-36-32(13-27(34)7-10-38(48)59-19-54-24(3)45)42(31-9-6-29(12-30(31)41(51)63-42)40(50)61-21-56-26(5)47)33-14-28(8-11-39(49)60-20-55-25(4)46)35(16-37(33)62-36)58-18-53-23(2)44/h6,9,12-16H,7-8,10-11,17-21H2,1-5H3
InChIKey
NTECHUXHORNEGZ-UHFFFAOYSA-N
Canonic Smiles
O=C(CCc1cc2c(cc1OCOC(=O)C)Oc1c(C32OC(=O)c2c3ccc(c2)C(=O)OCOC(=O)C)cc(c(c1)OCOC(=O)C)CCC(=O)OCOC(=O)C)OCOC(=O)C
Isomeric Smiles
CC(=O)OCOc1cc2c(cc1CCC(=O)OCOC(=O)C)C1(c3ccc(cc3C(=O)O1)C(=O)OCOC(=O)C)c1cc(c(cc1O2)OCOC(=O)C)CCC(=O)OCOC(=O)C
Calculated Properties
JChem
H Acceptors
11
H Donor
0
LogD (pH = 5.5)
3.9376516
LogD (pH = 7.4)
3.9376516
Log P
3.9376516
Molar Refractivity
204.8319
Polarizability
81.64762
Polar Surface Area
264.39
Rotatable Bonds
27
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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