Molecule

ID:119561

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₁NO₁₅S
Molecular Mass
605.56564
Exact Mass
605.1414403
Charge
0
InChI
InChI=1S/C24H31NO15S/c1-10(26)32-7-17-18(20(36-13(4)29)21(37-14(5)30)23(39-17)25-9-41)40-24-22(38-15(6)31)19(35-12(3)28)16(8-33-24)34-11(2)27/h16-24H,7-8H2,1-6H3/t16-,17-,18-,19+,20+,21-,22-,23+,24-/m1/s1
InChIKey
LDBDGWCMCWNUMC-MIPBUYQOSA-N
Canonic Smiles
S=C=N[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]1OC[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
Isomeric Smiles
[C@H]1([C@H]([C@H](O[C@@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@H](OC(=O)C)CO1)OC(=O)C)OC(=O)C)COC(=O)C)N=C=S)OC(=O)C)OC(=O)C
Calculated Properties
JChem
Acid pKa
15.051163
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
0.16193967
LogD (pH = 7.4)
0.16193965
Log P
0.16193967
Molar Refractivity
130.351
Polarizability
54.540417
Polar Surface Area
197.85
Rotatable Bonds
16
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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