Molecule

ID:136535

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₂O₅
Molecular Mass
364.47578
Exact Mass
364.22497412
Charge
0
InChI
InChI=1S/C21H32O5/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/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18?,19+,20+,21+/m1/s1
InChIKey
SYGWGHVTLUBCEM-APMKBJTNSA-N
Canonic Smiles
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)O
Isomeric Smiles
[C@H]12[C@@H](CC[C@H]3[C@@]1(CC[C@H](C3)O)C)[C@@H]1CC[C@@]([C@]1(CC2=O)C)(C(=O)CO)O
Calculated Properties
JChem
Acid pKa
12.576202
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.4990141
LogD (pH = 7.4)
1.4990113
Log P
1.4990143
Molar Refractivity
96.6762
Polarizability
38.530174
Polar Surface Area
94.83
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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