Molecule

ID:136172

General Information
Structure
Molecular Formula
C₂₄H₄₀O₄
Molecular Mass
393.56465484
Exact Mass
393.2960146
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/i22+1
InChIKey
KXGVEGMKQFWNSR-JJUQXLBJSA-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](CC[13C](=O)O)C)C)C
Isomeric Smiles
C[C@H](CC[13C](=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)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
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation