Molecule
ID:119467
General Information
Molecular Formula
C₁₉H₂₈O₈
Molecular Mass
384.42082
Exact Mass
384.17841786
Charge
0
InChI
InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12+,13+,16-,17-,18+,19-/m1/s1
InChIKey
FIHJKUPKCHIPAT-AXFKQHSWSA-N
Canonic Smiles
OC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3
Isomeric Smiles
[C@]123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.768143
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.3712845
LogD (pH = 7.4)
-0.17246954
Log P
3.1042538
Molar Refractivity
89.9541
Polarizability
37.044033
Polar Surface Area
100.52
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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