Molecule

ID:1893

General Information
Structure
MolImage
Molecular Formula
C₅₅H₇₂MgN₄O₅++
Molecular Mass
893.48898
Exact Mass
892.53531312
Charge
2
InChI
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+4/p-1/b34-26+;/t32-,33-,37+,41+,51+;/m1./s1
InChIKey
VIQFHHZSLDFWDU-DVXFRRMCSA-M
Canonic Smiles
COC(=O)[C@H]1C2=c3c(C1=O)c(c1=CC4=[N+]5[Mg]6(n31)[N+]1=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H](C1=Cc1n6c(C=C5C(=C4CC)C)c(c1C)C=C)C)C
Isomeric Smiles
CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5[C@@H](C)[C@H](CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C6=[N+]5[Mg]5(n34)n3c(=CC1=[N+]25)c(C)c1C(=O)[C@@H](C(=O)OC)C6=c31
Calculated Properties
JChem
Acid pKa
4.193796
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.9921145
LogD (pH = 7.4)
6.0035014
Log P
5.6502514
Molar Refractivity
266.1683
Polarizability
105.45922
Polar Surface Area
87.29
Rotatable Bonds
22
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.54
LOG S
-7.52
Solubility (Water)
2.94e-05 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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