Molecule

ID:118972

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈O₃
Molecular Mass
376.48802
Exact Mass
376.20384476
Charge
0
InChI
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
InChIKey
UYIFTLBWAOGQBI-BZDYCCQFSA-N
Canonic Smiles
O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Isomeric Smiles
[C@]12([C@H]([C@H]3[C@@H](c4c(cc(OC(=O)c5ccccc5)cc4)CC3)CC1)CC[C@@H]2O)C
Calculated Properties
JChem
Acid pKa
19.377693
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.710502
LogD (pH = 7.4)
5.710502
Log P
5.710502
Molar Refractivity
109.7267
Polarizability
42.859024
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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