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    Chemistry

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    Also known as: Oleoresin paprika, 68917-78-2, Oleoresin
    Molecular Formula
    C181H251NO12
    Molecular Weight
    2633  g/mol
    InChI Key
    CQNWNTTUNLMXGL-DDDFTYIZSA-N
    Paprika
    Paprika allergenic extract is used in allergenic testing.
    1 2D Structure

    Paprika

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide;(6E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-26-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,6,11,15,20,24-hexamethylhexacosa-2,6,9,11,13,15,17,19,21,23,25-undecaen-8-one;(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one;(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one;(2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one
    2.1.2 InChI
    InChI=1S/3C41H56O2.C40H56O3.C18H27NO3/c2*1-30(18-13-20-32(3)23-25-37-35(6)28-36(42)29-41(37,9)10)16-11-12-17-31(2)19-14-21-33(4)24-26-38(43)39-34(5)22-15-27-40(39,7)8;1-31(2)16-13-23-36(7)28-38(42)26-24-34(5)21-14-19-32(3)17-11-12-18-33(4)20-15-22-35(6)25-27-40-37(8)29-39(43)30-41(40,9)10;1-29(17-13-19-31(3)21-23-36-33(5)25-34(41)26-38(36,6)7)15-11-12-16-30(2)18-14-20-32(4)22-24-37(43)40(10)28-35(42)27-39(40,8)9;1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h11-14,16-21,23-26,36,42H,15,22,27-29H2,1-10H3;11-14,16-26,36,39,42H,15,27-29H2,1-10H3;11-12,14-22,24-28,39,43H,13,23,29-30H2,1-10H3;11-24,34-35,41-42H,25-28H2,1-10H3;6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b2*12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+;12-11+,19-14+,20-15+,26-24+,27-25+,32-17+,33-18+,34-21+,35-22+,36-28+;12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+;8-6+
    2.1.3 InChI Key
    CQNWNTTUNLMXGL-DDDFTYIZSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(CCC1)(C)C)C(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C.CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C=C(C)CCC=C(C)C)C)C.CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2C(=CCCC2(C)C)C)C)C.CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)C2(CC(CC2(C)C)O)C)C)C.CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
    2.1.5 Isomeric SMILES
    CC1=C(C(CCC1)(C)C)C(=O)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(CC(CC2(C)C)O)C)/C)/C.CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)/C=C(\C)/CCC=C(C)C)/C)/C.CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C2C(=CCCC2(C)C)C)/C)/C.CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C2(CC(CC2(C)C)O)C)/C)/C.CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Oleoresin Paprika

    2. 68917-78-2

    3. Oleoresin

    2.3 Create Date
    2007-01-09
    3 Chemical and Physical Properties
    Molecular Weight 2633 g/mol
    Molecular Formula C181H251NO12
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count56
    Exact Mass2631.90948728 g/mol
    Monoisotopic Mass2630.90613244 g/mol
    Topological Polar Surface Area228 Ų
    Heavy Atom Count194
    Formal Charge0
    Complexity5650
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count7
    Defined Bond Stereocenter Count38
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5

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