Molecule

ID:129429

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₅NO₇SSe
Molecular Mass
594.663
Exact Mass
595.20819479
Charge
0
InChI
InChI=1S/C26H45NO7SSe/c1-15(13-36-14-23(31)27-8-9-35(32,33)34)18-4-5-19-24-20(12-22(30)26(18,19)3)25(2)7-6-17(28)10-16(25)11-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
InChIKey
JCMLWGQJPSGGEI-HZAMXZRMSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](C[Se]CC(=O)NCCS(=O)(=O)O)C)C)O)C
Isomeric Smiles
C[C@H](C[Se]CC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Calculated Properties
JChem
Acid pKa
-1.7654166
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-2.3094923
LogD (pH = 7.4)
-2.3095
Log P
-1.613574
Molar Refractivity
145.412
Polarizability
53.292686
Polar Surface Area
144.16
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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