Molecule

ID:119276

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₆O₄
Molecular Mass
436.58304
Exact Mass
436.26135963
Charge
0
InChI
InChI=1S/C28H36O4/c1-18(29)31-21-13-15-27(2)20(17-21)9-10-22-23-11-12-25(28(23,3)16-14-24(22)27)32-26(30)19-7-5-4-6-8-19/h4-9,21-25H,10-17H2,1-3H3/t21-,22-,23-,24-,25-,27-,28-/m0/s1
InChIKey
JVRUDYNTKOCRNP-ARZCWHKOSA-N
Canonic Smiles
CC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2OC(=O)c2ccccc2)C)C1)C
Isomeric Smiles
[C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1OC(=O)c1ccccc1)C)C[C@@H](OC(=O)C)CC2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.7346025
LogD (pH = 7.4)
5.7346025
Log P
5.7346025
Molar Refractivity
124.4547
Polarizability
49.188034
Polar Surface Area
52.6
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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