Molecule

ID:126272

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₆O₆
Molecular Mass
444.56044
Exact Mass
444.25118887
Charge
0
InChI
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19?,20?,21+,23+,24+,25-,26+/m1/s1
InChIKey
VOZHMAYHYHEWBW-JNUCAMJOSA-N
Canonic Smiles
O[C@H]1CC[C@]2([C@@H](C1)CCC1C2CC[C@]2([C@]1(O)C[C@@H]([C@@H]2c1ccc(=O)oc1)OC(=O)C)C)C
Isomeric Smiles
CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2([C@H]1c1coc(=O)cc1)C)C)O)O
Calculated Properties
JChem
Acid pKa
14.073322
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.336328
LogD (pH = 7.4)
2.336328
Log P
2.336328
Molar Refractivity
119.1891
Polarizability
47.28423
Polar Surface Area
93.06
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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