Molecule

ID:135007

General Information
Structure
MolImage
Molecular Formula
C₂₄H₄₀O₄
Molecular Mass
392.572
Exact Mass
392.29265976
Charge
0
InChI
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKey
KXGVEGMKQFWNSR-LLQZFEROSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
Isomeric Smiles
C1C[C@]2([C@H](CC[C@@H]3[C@@H]2C[C@@H]([C@]2([C@H]3CC[C@@H]2[C@H](C)CCC(=O)O)C)O)C[C@@H]1O)C
Calculated Properties
JChem
Acid pKa
4.6516566
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.886228
LogD (pH = 7.4)
1.1086608
Log P
3.7912593
Molar Refractivity
109.1968
Polarizability
43.768806
Polar Surface Area
77.76
Rotatable Bonds
4
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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