Molecule

ID:104544

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂O₈
Molecular Mass
460.51678
Exact Mass
460.20971798
Charge
0
InChI
InChI=1S/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/m0/s1
InChIKey
APGDTXUMTIZLCJ-CGVGKPPMSA-N
Canonic Smiles
OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
Isomeric Smiles
O=C(O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]12C)[C@]1(C=CC(=O)C=C1CC3)C
Calculated Properties
JChem
LogD (pH = 7.4)
-1.78
LogD (pH = 5.5)
-0.30
Log P
1.54
Rotatable Bonds
7
H Donor
3
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
3.66
Polar Surface Area
138.20
Polarizability
48.32
Molar Refractivity
118.54
LOG S
-3.34
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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