CID 6450186
PubChem CID: 6450186
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| Compound Synonyms | CHLOROPHYLL B, 519-62-0, FC40105, Magnesium, [(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10,13(25),14,16,18(24),19-decaen-12-ylidene]methanolate |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | magnesium, [(3R,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-23,24,25-triaza-7-azanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10,13(25),14,16,18(24),19-decaen-12-ylidene]methanolate |
| Prediction Hob | 0.0 |
| Molecular Formula | C55H70MgN4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSLKMRUEVOYOOZ-VBYMZDBQSA-L |
| Fcsp3 | 0.5272727272727272 |
| Logs | -5.499 |
| Rotatable Bond Count | 22.0 |
| Logd | 8.319 |
| Compound Name | CID 6450186 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 906.515 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.515 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 907.5 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Inchi | InChI=1S/C55H72N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42, /h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H2,56,57,58,59,60,62), /q, +2/p-2/b34-25+, /t32-,33-,36+,40+,51-, /m1./s1 |
| Smiles | CCC1=C2C=C3C(=C4C(=O)[C@@H](C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)[C@H]([C@@H]5CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=O)OC)C.[Mg+2] |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients