Molecule

ID:6404

General Information
Structure
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Molecular Formula
C₂₈H₄₄O₃
Molecular Mass
428.64716
Exact Mass
428.32904527
Charge
0
InChI
InChI=1S/C28H44O3/c1-3-4-5-6-7-8-9-10-27(30)31-26-16-15-25-24-13-11-20-19-21(29)12-14-22(20)23(24)17-18-28(25,26)2/h19,22-26H,3-18H2,1-2H3/t22-,23+,24+,25-,26-,28-/m0/s1
InChIKey
JKWKMORAXJQQSR-MOPIKTETSA-N
Canonic Smiles
CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12
Isomeric Smiles
O([C@@H]1[C@@]2([C@H]([C@H]3[C@H](CC2)[C@@H]2C(=CC(=O)CC2)CC3)CC1)C)C(=O)CCCCCCCCC
Calculated Properties
JChem
Acid pKa
19.278885
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.319018
LogD (pH = 7.4)
7.319018
Log P
7.319018
Molar Refractivity
125.9401
Polarizability
49.98545
Polar Surface Area
43.37
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.96
LOG S
-6.44
Solubility (Water)
1.57e-04 g/l
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
No Data Available
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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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