Molecule

ID:38907

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₉NO₅S
Molecular Mass
491.59856
Exact Mass
491.17664403
Charge
0
InChI
InChI=1S/C28H29NO5S/c1-28(2,35-17-18-12-14-19(33-3)15-13-18)25(26(30)31)29-27(32)34-16-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m1/s1
InChIKey
VLSRXSQDFSBEAO-RUZDIDTESA-N
Canonic Smiles
COc1ccc(cc1)CSC([C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)(C)C
Isomeric Smiles
[C@H](C(SCc1ccc(cc1)OC)(C)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.6951187
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.7858827
LogD (pH = 7.4)
2.281972
Log P
5.5894055
Molar Refractivity
137.0808
Polarizability
54.69903
Polar Surface Area
84.86
Rotatable Bonds
10
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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