Annomuricatin A

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  • Identifiers

    CAS number
    173994-05-3

    Molecular formula
    C27H38N6O7

    SMILES
    CC1C(=O)N2CCCC2C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)C)CC3=CC=CC=C3

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.99%
    Nutty 32.15%
    Popcorn 28.86%
    Sweet 26.09%
    Burnt 25.34%
    Roasted 24.85%
    Caramellic 21.85%
    Savory 18.46%
    Bitter 18.23%
    Fishy 18.07%

     

    Flavor
    Bitter 83.95%
    Odorless 24.67%
    Cedarleaf 20.27%
    Sweet-like 19.89%
    Nitrile 19.79%
    Lovage 19.11%
    Basil 18.71%
    Alkaline 18.49%
    Taco 18.46%
    Leaves 18.42%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.28 (weak base)

    Molecular weight
    558.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4968°C

    Flash point

    • 316.99 ˚C est.

  • Synonyms

    • Annomuricatin A
    • 12-benzyl-6-(hydroxymethyl)-3-methyl-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo(16.3.0)henicosane-2,5,8,11,14,17-hexone
    • 12-benzyl-6-(hydroxymethyl)-3-methyl-9-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
    • RefChem:112866
    • 173994-05-3
    • 173994-05-3

  • Applications

    Annomuricatin A (CAS 173994-05-3) is a natural cyclic peptide primarily of interest in natural product chemistry and pharmaceutical research; in practice it is evaluated for potential biological activities (for example antimicrobial or cytotoxic effects reported in some studies) and used as a scaffold for cyclic peptide design, as well as in the development of analytical methods and structure elucidation (LC-MS, NMR) and as reference material for cyclic peptide libraries in lead-discovery programs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.62
    methanol 43.43
    isopropanol 6.07
    water 1.79
    ethyl acetate 7.83
    n-propanol 8.35
    acetone 18.74
    n-butanol 5.05
    acetonitrile 7.48
    DMF 98.25
    toluene 1.13
    isobutanol 3.83
    1,4-dioxane 16.14
    methyl acetate 11.15
    THF 27.79
    2-butanone 14.28
    n-pentanol 4.83
    sec-butanol 4.83
    n-hexane 0.14
    ethylene glycol 18.7
    NMP 119.44
    cyclohexane 0.13
    DMSO 83.16
    n-butyl acetate 3.25
    n-octanol 2.34
    chloroform 6.83
    n-propyl acetate 4.79
    acetic acid 100.14
    dichloromethane 7.65
    cyclohexanone 19.43
    propylene glycol 19.9
    isopropyl acetate 3.68
    DMAc 144.06
    2-ethoxyethanol 34.33
    isopentanol 3.08
    n-heptane 0.11
    ethyl formate 12.01
    1,2-dichloroethane 4.88
    n-hexanol 2.11
    2-methoxyethanol 60.31
    isobutyl acetate 2.36
    tetrachloromethane 1.06
    n-pentyl acetate 5.03
    transcutol 42.5
    n-heptanol 2.62
    ethylbenzene 0.68
    MIBK 2.95
    2-propoxyethanol 20.21
    tert-butanol 3.57
    MTBE 1.89
    2-butoxyethanol 16.63
    propionic acid 20.71
    o-xylene 0.85
    formic acid 121.74
    diethyl ether 2.86
    m-xylene 0.65
    p-xylene 1.06
    chlorobenzene 1.96
    dimethyl carbonate 13.47
    n-octane 0.1
    formamide 89.2
    cyclopentanone 33.91
    2-pentanone 8.34
    anisole 2.62
    cyclopentyl methyl ether 5.21
    gamma-butyrolactone 48.5
    1-methoxy-2-propanol 28.82
    pyridine 14.83
    3-pentanone 6.67
    furfural 43.2
    n-dodecane 0.07
    diethylene glycol 30.82
    diisopropyl ether 0.46
    tert-amyl alcohol 3.58
    acetylacetone 15.04
    n-hexadecane 0.08
    acetophenone 5.83
    methyl propionate 11.38
    isopentyl acetate 2.57
    trichloroethylene 12.24
    n-nonanol 2.35
    cyclohexanol 3.42
    benzyl alcohol 6.56
    2-ethylhexanol 1.07
    isooctanol 1.66
    dipropyl ether 1.57
    1,2-dichlorobenzene 1.95
    ethyl lactate 8.32
    propylene carbonate 17.62
    n-methylformamide 50.95
    2-pentanol 2.37
    n-pentane 0.12
    1-propoxy-2-propanol 10.5
    1-methoxy-2-propyl acetate 7.02
    2-(2-methoxypropoxy) propanol 11.56
    mesitylene 0.33
    ε-caprolactone 21.34
    p-cymene 0.4
    epichlorohydrin 28.9
    1,1,1-trichloroethane 2.59
    2-aminoethanol 23.74
    morpholine-4-carbaldehyde 85.51
    sulfolane 77.43
    2,2,4-trimethylpentane 0.06
    2-methyltetrahydrofuran 9.8
    n-hexyl acetate 5.11
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 17.92
    sec-butyl acetate 2.69
    tert-butyl acetate 2.52
    decalin 0.08
    glycerin 49.08
    diglyme 30.23
    acrylic acid 33.76
    isopropyl myristate 1.22
    n-butyric acid 17.3
    acetyl acetate 6.66
    di(2-ethylhexyl) phthalate 2.93
    ethyl propionate 4.26
    nitromethane 86.06
    1,2-diethoxyethane 6.93
    benzonitrile 4.79
    trioctyl phosphate 2.02
    1-bromopropane 1.66
    gamma-valerolactone 82.95
    n-decanol 1.5
    triethyl phosphate 2.28
    4-methyl-2-pentanol 1.06
    propionitrile 4.99
    vinylene carbonate 18.96
    1,1,2-trichlorotrifluoroethane 48.49
    DMS 6.51
    cumene 0.47
    2-octanol 1.55
    2-hexanone 5.89
    octyl acetate 2.54
    limonene 0.54
    1,2-dimethoxyethane 25.83
    ethyl orthosilicate 1.93
    tributyl phosphate 2.18
    diacetone alcohol 9.15
    N,N-dimethylaniline 2.3
    acrylonitrile 9.85
    aniline 4.16
    1,3-propanediol 25.92
    bromobenzene 1.37
    dibromomethane 3.21
    1,1,2,2-tetrachloroethane 8.97
    2-methyl-cyclohexyl acetate 2.42
    tetrabutyl urea 4.05
    diisobutyl methanol 0.44
    2-phenylethanol 4.08
    styrene 0.85
    dioctyl adipate 3.0
    dimethyl sulfate 26.81
    ethyl butyrate 2.99
    methyl lactate 21.79
    butyl lactate 8.05
    diethyl carbonate 2.19
    propanediol butyl ether 20.28
    triethyl orthoformate 2.86
    p-tert-butyltoluene 0.34
    methyl 4-tert-butylbenzoate 6.43
    morpholine 25.14
    tert-butylamine 1.0
    n-dodecanol 0.95
    dimethoxymethane 31.95
    ethylene carbonate 12.88
    cyrene 22.82
    2-ethoxyethyl acetate 10.78
    2-ethylhexyl acetate 1.96
    1,2,4-trichlorobenzene 3.38
    4-methylpyridine 10.46
    dibutyl ether 1.67
    2,6-dimethyl-4-heptanol 0.44
    DEF 17.58
    dimethyl isosorbide 14.0
    tetrachloroethylene 6.57
    eugenol 8.7
    triacetin 9.42
    span 80 9.95
    1,4-butanediol 13.38
    1,1-dichloroethane 3.31
    2-methyl-1-pentanol 3.21
    methyl formate 40.01
    2-methyl-1-butanol 3.39
    n-decane 0.15
    butyronitrile 3.72
    3,7-dimethyl-1-octanol 1.17
    1-chlorooctane 0.65
    1-chlorotetradecane 0.23
    n-nonane 0.13
    undecane 0.1
    tert-butylcyclohexane 0.06
    cyclooctane 0.05
    cyclopentanol 7.53
    tetrahydropyran 5.99
    tert-amyl methyl ether 2.01
    2,5,8-trioxanonane 18.12
    1-hexene 0.59
    2-isopropoxyethanol 14.9
    2,2,2-trifluoroethanol 37.91
    methyl butyrate 6.34

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction