Molecule

ID:79845

General Information
Structure
MolImage
Molecular Formula
C₃₀H₄₁NO₄S
Molecular Mass
511.71584
Exact Mass
511.2756298
Charge
0
InChI
InChI=1S/C30H41NO4S/c1-2-3-4-5-6-7-8-9-10-15-20-36-22-28(29(32)33)31-30(34)35-21-27-25-18-13-11-16-23(25)24-17-12-14-19-26(24)27/h11-14,16-19,27-28H,2-10,15,20-22H2,1H3,(H,31,34)(H,32,33)/t28-/m1/s1
InChIKey
PVOLXHPPTSGWIX-MUUNZHRXSA-N
Canonic Smiles
CCCCCCCCCCCCSC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
N([C@@H](C(=O)O)CSCCCCCCCCCCCC)C(=O)OCC1c2c(cccc2)c2c1cccc2
Calculated Properties
JChem
Acid pKa
3.861792
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
6.6150064
LogD (pH = 7.4)
5.024637
Log P
8.257548
Molar Refractivity
147.6852
Polarizability
59.17561
Polar Surface Area
75.63
Rotatable Bonds
18
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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