Molecule

ID:129794

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₄O₅
Molecular Mass
366.49166
Exact Mass
366.24062419
Charge
0
InChI
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/m1/s1
InChIKey
AODPIQQILQLWGS-GXBDJPPSSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O
Isomeric Smiles
O=C(CO)[C@@]1(O)CC[C@H]2[C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)CC3)C)[C@@H](O)C[C@]12C
Calculated Properties
JChem
LogD (pH = 7.4)
1.11
LogD (pH = 5.5)
1.11
Log P
1.11
Rotatable Bonds
2
H Donor
4
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
12.59
Polar Surface Area
97.99
Polarizability
40.68
Molar Refractivity
97.60
LOG S
-2.55
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