Molecule

ID:128790

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-12(2)13-10-20-9-6-14-18(3,4)7-5-8-19(14,11-23-20)17(20)16(22)15(13)21/h10,12,14,22H,5-9,11H2,1-4H3/t14-,19+,20+/m1/s1
InChIKey
UXYAZXBEJDOGCG-UAOJZALGSA-N
Canonic Smiles
OC1=C2[C@@]3(C=C(C1=O)C(C)C)CC[C@H]1[C@]2(CCCC1(C)C)CO3
Isomeric Smiles
CC(C)C1=C[C@@]23CC[C@@H]4C(CCC[C@]4(C2=C(C1=O)O)CO3)(C)C
Calculated Properties
JChem
Acid pKa
9.284022
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.8121452
LogD (pH = 7.4)
3.8065827
Log P
3.8122168
Molar Refractivity
91.773
Polarizability
35.550083
Polar Surface Area
46.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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