Molecule

ID:103158

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₅NO₅
Molecular Mass
477.5919
Exact Mass
477.25152323
Charge
0
InChI
InChI=1S/C29H35NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,23-24,26-27,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)
InChIKey
ZMAODHOXRBLOQO-UHFFFAOYSA-N
Canonic Smiles
CC1CCCC(=O)/C=C\C(=O)OC23C(/C=C/C1)C(O)C(=C)C(C3C(NC2=O)Cc1ccccc1)C
Isomeric Smiles
CC1CCCC(=O)/C=C\C(=O)OC23C(/C=C/C1)C(O)C(=C)C(C)C2C(Cc1ccccc1)NC3=O
Calculated Properties
JChem
Acid pKa
13.067214
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.4936953
LogD (pH = 7.4)
4.4936943
Log P
4.4936953
Molar Refractivity
135.5196
Polarizability
52.439987
Polar Surface Area
92.7
Rotatable Bonds
2
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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