Molecule

ID:125637

General Information
Structure
MolImage
Molecular Formula
C₃₆H₅₄O₄
Molecular Mass
550.81156
Exact Mass
550.40221021
Charge
0
InChI
InChI=1S/C36H54O4/c1-12-27(10)30(37)36-32(39)29(18-16-25(6)7)31(38)35(33(36)40,21-19-26(8)9)22-28(17-15-24(4)5)34(36,11)20-13-14-23(2)3/h14-16,19,27-28,39H,12-13,17-18,20-22H2,1-11H3
InChIKey
DHPDSOCOUJHGHE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)C12C(=C(CC=C(C)C)C(=O)C(C1=O)(CC=C(C)C)CC(C2(C)CCC=C(C)C)CC=C(C)C)O)C
Isomeric Smiles
CC1(C(CC=C(C)C)CC2(CC=C(C)C)C(=O)C(=C(C1(C(=O)C(C)CC)C2=O)O)CC=C(C)C)CCC=C(C)C
Calculated Properties
JChem
Acid pKa
6.3279104
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
10.050768
LogD (pH = 7.4)
9.005038
Log P
10.110928
Molar Refractivity
171.2835
Polarizability
65.23486
Polar Surface Area
71.44
Rotatable Bonds
12
Lipinski's Rule of Five
false
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