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    Chlorophyll B

    ANALYTICAL

    PharmaCompass
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    2D Structure
    Also known as: Chlorophyll b, 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
    Molecular Formula
    C55H70MgN4O6
    Molecular Weight
    907.5  g/mol
    InChI Key
    MSLKMRUEVOYOOZ-VBYMZDBQSA-L
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 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
    2.1.2 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
    2.1.3 InChI Key
    MSLKMRUEVOYOOZ-VBYMZDBQSA-L
    2.1.4 Canonical SMILES
    CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=NC(=CC6=NC(=CC(=N2)C1=C[O-])C(=C6C)C=C)C(C5CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C(=O)OC)C.[Mg+2]
    2.1.5 Isomeric 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]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Chlorophyll B

    2.2.2 Depositor-Supplied Synonyms

    1. Chlorophyll B

    2. 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

    2.3 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 907.5 g/mol
    Molecular Formula C55H70MgN4O6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count22
    Exact Mass906.5145777 g/mol
    Monoisotopic Mass906.5145777 g/mol
    Topological Polar Surface Area131 Ų
    Heavy Atom Count66
    Formal Charge0
    Complexity2350
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count1
    Covalently Bonded Unit Count2
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