Molecule

ID:133893

General Information
Structure
MolImage
Molecular Formula
C₃₉H₆₆LiN₇O₁₇P₃S
Molecular Mass
1036.905323
Exact Mass
1036.36087913
Charge
0
InChI
InChI=1S/C39H66N7O17P3S.Li/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46;/h8-9,11-12,26-28,32-34,38,49-50H,4-7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54);/b9-8+,12-11+;
InChIKey
CTWLPSLUUFXOFO-NNNYMDSFSA-N
Canonic Smiles
CCCCC/C=C/C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O.[Li]
Isomeric Smiles
[Li].CCCCC/C=C/C/C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(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)
-3.8821566
LogD (pH = 7.4)
-5.4984636
Log P
0.72047806
Molar Refractivity
248.0831
Polarizability
97.202705
Polar Surface Area
363.63
Rotatable Bonds
34
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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