Molecule
ID:119491
General Information
Molecular Formula
C₂₀H₂₈O₆
Molecular Mass
364.43272
Exact Mass
364.18858862
Charge
0
InChI
InChI=1S/C20H28O6/c1-9-10-4-5-11-18-8-26-20(25,19(11,14(9)22)15(10)23)16(24)13(18)17(2,3)7-6-12(18)21/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10?,11-,12-,13+,15+,16-,18+,19?,20-/m0/s1
InChIKey
SDHTXBWLVGWJFT-XWDRUVCASA-N
Canonic Smiles
C=C1C2CC[C@@H]3C(C1=O)([C@@H]2O)[C@@]1(O)OC[C@@]23[C@@H](O)CCC([C@H]2[C@@H]1O)(C)C
Isomeric Smiles
C123[C@@]4([C@H]([C@H]5[C@@]([C@@H]2CCC(C(=C)C1=O)[C@H]3O)(CO4)[C@H](CCC5(C)C)O)O)O
Calculated Properties
JChem
Acid pKa
10.51331
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.540604
LogD (pH = 7.4)
0.5402741
Log P
0.54060817
Molar Refractivity
91.8773
Polarizability
37.001152
Polar Surface Area
107.22
Rotatable Bonds
0
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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