Molecule

ID:131250

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-/m0/s1
InChIKey
AODPIQQILQLWGS-VSJLKEFSSA-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
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]1[C@@H]2[C@H](C[C@]2([C@H]1CC[C@@]2(C(=O)CO)O)C)O)O
Calculated Properties
JChem
Acid pKa
12.584778
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
1.1134999
LogD (pH = 7.4)
1.1134971
Log P
1.1135
Molar Refractivity
97.6014
Polarizability
39.0728
Polar Surface Area
97.99
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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