Molecule

ID:3303

General Information
Structure
MolImage
Molecular Formula
C₄₃H₈₈O₃
Molecular Mass
653.15702
Exact Mass
652.67334668
Charge
0
InChI
InChI=1S/C43H88O3/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-45-34-43(33-44)46-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h35-44H,11-34H2,1-10H3/t37-,38+,39-,40-,41+,42+,43-/m0/s1
InChIKey
ISDBCJSGCHUHFI-FOLKXJRZSA-N
Canonic Smiles
OC[C@H](OCC[C@@H](CCC[C@H](CCC[C@@H](CCCC(C)C)C)C)C)COCC[C@@H](CCC[C@H](CCC[C@H](CCCC(C)C)C)C)C
Isomeric Smiles
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C
Calculated Properties
JChem
Acid pKa
14.603089
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
15.060838
LogD (pH = 7.4)
15.060838
Log P
15.060838
Molar Refractivity
204.5785
Polarizability
82.02277
Polar Surface Area
38.69
Rotatable Bonds
34
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
10.1
LOG S
-8.03
Solubility (Water)
6.11e-06 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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