Molecule

ID:128244

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₂O₄
Molecular Mass
396.51918
Exact Mass
396.2300595
Charge
0
InChI
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1
InChIKey
UDKABVSQKJNZBH-DWNQPYOZSA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C)C
Isomeric Smiles
O=C1C=C2C(=C[C@@H]3[C@H](CC[C@@]4([C@](OC(=O)C)(C(=C)C[C@@H]34)C(=O)C)C)[C@@]2(C)CC1)C
Calculated Properties
JChem
Acid pKa
17.536983
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.819025
LogD (pH = 7.4)
3.819025
Log P
3.819025
Molar Refractivity
112.8275
Polarizability
44.043472
Polar Surface Area
60.44
Rotatable Bonds
3
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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