Molecule

ID:576

General Information
Structure
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Molecular Formula
C₂₇H₂₉NO₁₀
Molecular Mass
527.51986
Exact Mass
527.17914613
Charge
0
InChI
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
InChIKey
STQGQHZAVUOBTE-VGBVRHCVSA-N
Canonic Smiles
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C
Isomeric Smiles
O([C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(OC)ccc2)C(=O)C)[C@@H]1O[C@H]([C@@H](O)[C@@H](N)C1)C
Calculated Properties
JChem
Acid pKa
9.530939
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
-0.6256268
LogD (pH = 7.4)
0.54168487
Log P
1.7336931
Molar Refractivity
132.8915
Polarizability
52.022972
Polar Surface Area
185.84
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.68
LOG S
-2.93
Solubility (Water)
6.27e-01 g/l
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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