Molecule
ID:119646
General Information
Molecular Formula
C₂₆H₃₆O₆
Molecular Mass
444.56044
Exact Mass
444.25118887
Charge
0
InChI
InChI=1S/C26H36O6/c1-23(2,3)22(30)32-14-20(29)26(31)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,31H,6-7,9,11,13-14H2,1-5H3/t17-,18?,19?,21?,24-,25-,26-/m0/s1
InChIKey
PHEOVVDXTQVHAZ-KGFHDJAKSA-N
Canonic Smiles
O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2C(O)C[C@]2(C1CC[C@]2(O)C(=O)COC(=O)C(C)(C)C)C)C
Isomeric Smiles
[C@]12([C@@](C(=O)COC(=O)C(C)(C)C)(CCC1[C@H]1C([C@@]3(C(=CC(=O)C=C3)CC1)C)C(C2)O)O)C
Calculated Properties
JChem
Acid pKa
12.610195
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5136516
LogD (pH = 7.4)
3.513649
Log P
3.5136518
Molar Refractivity
121.3472
Polarizability
47.390816
Polar Surface Area
100.9
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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