Molecule

ID:125630

General Information
Structure
MolImage
Molecular Formula
C₂₆H₃₉NO₄
Molecular Mass
429.59216
Exact Mass
429.28790873
Charge
0
InChI
InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3/t20-,21+,22-,23?,26?
InChIKey
IPGLIOFIFLXLKR-AXYNENQYSA-N
Canonic Smiles
OC(COc1ccc(cc1)CC(=O)OCCC12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3)CNC(C)C
Isomeric Smiles
O=C(Cc1ccc(OCC(O)CNC(C)C)cc1)OCCC12C[C@@H]3C[C@H](C1)C[C@@H](C2)C3
Calculated Properties
JChem
Acid pKa
14.087972
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.8991806
LogD (pH = 7.4)
1.8671737
Log P
4.0924125
Molar Refractivity
121.3917
Polarizability
48.55706
Polar Surface Area
67.79
Rotatable Bonds
12
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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