Molecule

ID:38759

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₅NO₈
Molecular Mass
525.5901
Exact Mass
525.23626709
Charge
0
InChI
InChI=1S/C29H35NO8/c1-28(2,3)37-25(33)21(26(34)38-29(4,5)6)15-23(24(31)32)30-27(35)36-16-22-19-13-9-7-11-17(19)18-12-8-10-14-20(18)22/h7-14,21-23H,15-16H2,1-6H3,(H,30,35)(H,31,32)/t23-/m1/s1
InChIKey
XJRUHYXXHXECDI-HSZRJFAPSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@@H](CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.8000472
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.5910692
LogD (pH = 7.4)
2.0308583
Log P
4.826553
Molar Refractivity
138.8086
Polarizability
55.801395
Polar Surface Area
128.23
Rotatable Bonds
13
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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