Molecule

ID:134264

General Information
Structure
MolImage
Molecular Formula
C₃₈H₆₈N₇O₁₇P₃S
Molecular Mass
1019.969503
Exact Mass
1019.36052464
Charge
0
InChI
InChI=1S/C38H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29(47)66-22-21-40-28(46)19-20-41-36(50)33(49)38(2,3)24-59-65(56,57)62-64(54,55)58-23-27-32(61-63(51,52)53)31(48)37(60-27)45-26-44-30-34(39)42-25-43-35(30)45/h25-27,31-33,37,48-49H,4-24H2,1-3H3,(H,40,46)(H,41,50)(H,54,55)(H,56,57)(H2,39,42,43)(H2,51,52,53)/t27-,31-,32-,33?,37-/m1/s1
InChIKey
DRABUZIHHACUPI-UVICFMDKSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
Isomeric Smiles
CCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n1cnc2c1ncnc2N)O)OP(=O)(O)O)O
Calculated Properties
JChem
Acid pKa
0.8207477
H Acceptors
17
H Donor
9
LogD (pH = 5.5)
-3.602882
LogD (pH = 7.4)
-5.219189
Log P
0.99975276
Molar Refractivity
241.2489
Polarizability
95.88711
Polar Surface Area
363.63
Rotatable Bonds
35
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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