Molecule

ID:72946

General Information
Structure
MolImage
Molecular Formula
C₃₀H₃₀O₈
Molecular Mass
518.5544
Exact Mass
518.19406792
Charge
0
InChI
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
InChIKey
QBKSWRVVCFFDOT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(C=O)c(c(c2C(C)C)O)O)C(C)C
Isomeric Smiles
c1(c(c(c(c2c1c(c(c(c2)C)c1c(c2c(cc1C)c(c(c(c2C=O)O)O)C(C)C)O)O)C(C)C)O)O)C=O
Calculated Properties
JChem
Polar Surface Area
155.52
Rotatable Bonds
4
Lipinski's Rule of Five
false
Acid pKa
7.799882
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
8.017739
LogD (pH = 7.4)
7.859281
Log P
8.019898
Molar Refractivity
147.612
Polarizability
58.13483
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
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Molecule Details
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References
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Bioactivity
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