Molecule

ID:133017

General Information
Structure
MolImage
Molecular Formula
C₅₀H₇₃CoN₁₃O₈
Molecular Mass
1043.13012
Exact Mass
1042.50370136
Charge
0
InChI
InChI=1S/C48H73N11O8.2CN.Co/c1-23(60)22-55-38(67)16-17-45(6)29(18-35(52)64)43-48(9)47(8,21-37(54)66)28(12-15-34(51)63)40(59-48)25(3)42-46(7,20-36(53)65)26(10-13-32(49)61)30(56-42)19-31-44(4,5)27(11-14-33(50)62)39(57-31)24(2)41(45)58-43;2*1-2;/h19,23,26-29,43,59-60H,10-18,20-22H2,1-9H3,(H2,49,61)(H2,50,62)(H2,51,63)(H2,52,64)(H2,53,65)(H2,54,66)(H,55,67);;;/b30-19-,39-24-,40-25-;;;/t23-,26+,27+,28+,29-,43?,45+,46-,47-,48-;;;/m0.../s1
InChIKey
NJATWHPHZUGTHR-GXEWULDJSA-N
Canonic Smiles
C[C@@H](CNC(=O)CC[C@@]1(C)C2=NC([C@@H]1CC(=O)N)[C@]1(C)N/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/[C@@H](CCC(=O)N)C4(C)C)/[C@H]([C@]3(C)CC(=O)N)CCC(=O)N)/[C@H]([C@]1(C)CC(=O)N)CCC(=O)N)O.N#C[Co]C#N
Isomeric Smiles
C/C/1=C/2\[C@H]([C@]([C@@](N2)(C2[C@@H]([C@@](C(=N2)/C(=C\2/[C@H](C(C(=N2)/C=C\2/[C@H]([C@](C1=N2)(C)CC(=O)N)CCC(=O)N)(C)C)CCC(=O)N)/C)(C)CCC(=O)NC[C@H](C)O)CC(=O)N)C)(C)CC(=O)N)CCC(=O)N.C(#N)[Co]C#N
Calculated Properties
JChem
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-9.612887
LogD (pH = 7.4)
-4.6747355
Log P
-1.9994829
Molar Refractivity
254.0083
Polarizability
97.26817
Polar Surface Area
356.98
Rotatable Bonds
20
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
References
Bioactivity
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