Molecule

ID:131893

General Information
Structure
MolImage
Molecular Formula
C₇₄H₁₀₂FeN₁₈O₁₈S₂
Molecular Mass
1651.68648
Exact Mass
1650.64102801
Charge
0
InChI
InChI=1S/C74H101N17O18S2.Fe.H3N/c1-32(2)64(72(106)86-46(17-21-61(98)99)68(102)87-47(74(108)109)13-11-12-22-75)90-73(107)65(38(8)92)91-70(104)56(23-41-28-78-31-79-41)88-71(105)57-30-111-40(10)63-35(5)50-24-48-33(3)42(14-19-59(94)95)52(81-48)27-53-43(15-20-60(96)97)34(4)49(82-53)25-54-62(36(6)51(84-54)26-55(63)83-50)39(9)110-29-44(76)67(101)80-37(7)66(100)85-45(69(103)89-57)16-18-58(77)93;;/h24-28,31-32,37-40,44-47,56-57,64-65,92H,11-23,29-30,75-76H2,1-10H3,(H17,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109);;1H3/q;+2;/p-2/b48-24+,49-25?,50-24-,51-26?,52-27+,53-27-,54-25?,55-26?;;
InChIKey
SOIPPMUJPJAVPO-BGZGEIGJSA-L
Canonic Smiles
NCCCCC(C(=O)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C1CSC(C)c2c(C)c3=CC4=NC(=Cc5n6[Fe]n3c2=CC2=NC(=Cc6c(c5CCC(=O)O)C)C(=C2C)C(C)SCC(C(=O)NC(C(=O)NC(C(=O)N1)CCC(=O)N)C)N)C(=C4C)CCC(=O)O)Cc1[nH]cnc1)CCC(=O)O.N
Isomeric Smiles
Cc1c2=CC3=NC(=Cc4c(c(c5n4[Fe]n2c2=CC4=NC(=C5)C(=C4C)C(SCC(C(=O)NC(C(=O)NC(C(=O)NC(CSC(c12)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)CCC(=O)N)C)N)C)C)CCC(=O)O)C(=C3C)CCC(=O)O.N
Calculated Properties
JChem
Acid pKa
2.8730454
H Acceptors
23
H Donor
17
LogD (pH = 5.5)
-9.85118
LogD (pH = 7.4)
-12.73313
Log P
-7.458161
Molar Refractivity
408.6697
Polarizability
165.32611
Polar Surface Area
561.68
Rotatable Bonds
31
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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