Molecule

ID:133759

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₇NO₅
Molecular Mass
479.60778
Exact Mass
479.26717329
Charge
0
InChI
InChI=1S/C29H37NO5/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/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8-,16-15-/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
InChIKey
GBOGMAARMMDZGR-WIPIJLBNSA-N
Canonic Smiles
C[C@@H]1CCC[C@@H](O)/C=C\C(=O)O[C@@]23[C@@H](/C=C\C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](NC2=O)Cc1ccccc1)C
Isomeric Smiles
C[C@@H]1CCC[C@H](/C=C\C(=O)O[C@]23[C@@H](/C=C\C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)Cc1ccccc1)C)O)O
Calculated Properties
JChem
Acid pKa
13.110297
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
4.082357
LogD (pH = 7.4)
4.082356
Log P
4.082357
Molar Refractivity
136.417
Polarizability
52.98627
Polar Surface Area
95.86
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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