Molecule

ID:133782

General Information
Structure
MolImage
Molecular Formula
C₅₈H₇₂MgN₆O₁₂
Molecular Mass
1069.53028
Exact Mass
1068.50586347
Charge
0
InChI
InChI=1S/2C29H37N3O6.Mg/c2*1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35;/h2*6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35);/q;;+2/p-2/t2*15-,16-,17-,18-,22-,27+,29+;/m11./s1
InChIKey
XBWKBTZDBYFEMH-UIOMRPQBSA-L
Canonic Smiles
CNc1ccc2c(c1C(=O)O[Mg]OC(=O)c1c(NC)ccc3c1nc(o3)C[C@H]1O[C@@]3(CC[C@H]1C)O[C@@H]([C@@H](C[C@H]3C)C)[C@@H](C(=O)c1ccc[nH]1)C)nc(o2)C[C@H]1O[C@@]2(CC[C@H]1C)O[C@@H]([C@@H](C[C@H]2C)C)[C@@H](C(=O)c1ccc[nH]1)C
Isomeric Smiles
C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)c2ccc[nH]2)C)C)O[C@@H]1Cc1nc2c(o1)ccc(c2C(=O)O[Mg]OC(=O)c1c(ccc2c1nc(o2)C[C@@H]1[C@@H](CC[C@@]2(O1)[C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)c1ccc[nH]1)C)C)C)NC)NC
Calculated Properties
JChem
Acid pKa
13.657998
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
10.97132
LogD (pH = 7.4)
10.971597
Log P
10.9716
Molar Refractivity
283.4888
Polarizability
113.51107
Polar Surface Area
231.36
Rotatable Bonds
18
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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