Molecule

ID:125924

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₂O₆
Molecular Mass
416.50728
Exact Mass
416.21988874
Charge
0
InChI
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17?,19?,20+,22+,23+,24+/m1/s1
InChIKey
JGDCRWYOMWSTFC-TXBIGYRLSA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@@H](C1)CCC1C2[C@H](O)C(=O)[C@]2([C@]1(O)CC[C@@H]2c1ccc(=O)oc1)C)C
Isomeric Smiles
C[C@]12CC[C@@H](C[C@H]1CCC1C2[C@@H](C(=O)[C@]2([C@@]1(CC[C@@H]2c1coc(=O)cc1)O)C)O)O
Calculated Properties
JChem
Acid pKa
13.057281
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.816366
LogD (pH = 7.4)
1.816365
Log P
1.816366
Molar Refractivity
110.5971
Polarizability
43.54258
Polar Surface Area
104.06
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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