magnesium
PubChem CID: 46936306
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | magnesium, methyl (3S,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate |
| Prediction Hob | 0.0 |
| Molecular Formula | C55H74MgN4O5+2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATNHDLDRLWWWCB-DVXFRRMCSA-O |
| Fcsp3 | 0.5454545454545454 |
| Logs | -6.431 |
| Rotatable Bond Count | 22.0 |
| Logd | 8.504 |
| Compound Name | magnesium, methyl (3S,21S,22S)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,25-diazonia-7,24-diazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),11,13,15,17,19-decaene-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 894.551 |
| Formal Charge | 2.0 |
| Monoisotopic Mass | 894.551 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 895.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 4.0 |
| 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, +2/p+1/b34-26+, /t32-,33-,37+,41+,51+, /m1./s1 |
| Smiles | CCC1=C(C2=[NH+]C1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=[NH+]5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H](C4=O)C(=O)OC)C)C.[Mg+2] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients