Molecule

ID:127253

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₈O₃
Molecular Mass
316.43452
Exact Mass
316.20384476
Charge
0
InChI
InChI=1S/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20?/m1/s1
InChIKey
XMPHGFYWQPUCAG-UGHIWARZSA-N
Canonic Smiles
O=C1C=C[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2(C)O)C)C
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C)O)CCC1=C(C(=O)C=C[C@]31C)O
Calculated Properties
JChem
Acid pKa
9.963603
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1251504
LogD (pH = 7.4)
3.1239815
Log P
3.1251657
Molar Refractivity
92.1287
Polarizability
35.47738
Polar Surface Area
57.53
Rotatable Bonds
0
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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