Molecule

ID:38878

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₃NO₄S
Molecular Mass
491.64162
Exact Mass
491.21302954
Charge
0
InChI
InChI=1S/C29H33NO4S/c1-27(2,3)34-26(33)30-24(25(31)32)28(4,5)35-29(21-15-9-6-10-16-21,22-17-11-7-12-18-22)23-19-13-8-14-20-23/h6-20,24H,1-5H3,(H,30,33)(H,31,32)/t24-/m0/s1
InChIKey
GFULWLRDJMLHCD-DEOSSOPVSA-N
Canonic Smiles
OC(=O)[C@@H](C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)NC(=O)OC(C)(C)C
Isomeric Smiles
[C@@H](C(C)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
4.084475
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
5.4115047
LogD (pH = 7.4)
3.7314384
Log P
6.8400717
Molar Refractivity
141.9468
Polarizability
55.248955
Polar Surface Area
75.63
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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