NP-MRD: Showing NP-Card for 6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate (NP0239276)

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Record Information

Version

2.0

Created at

2022-09-06 22:50:29 UTC

Updated at

2022-09-06 22:50:29 UTC

NP-MRD ID

NP0239276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate

Description

[6-(But-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 2-(furan-3-yl)acetate belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species. [6-(But-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]Pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 2-(furan-3-yl)acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261516542D          

 51 56  0  0  0  0            999 V2000
   11.6824   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    7.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    8.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    7.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398    2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  9 33  1  0  0  0  0
 30 34  1  0  0  0  0
 22 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 11 46  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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   -4.8106   -4.7833    1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5609    4.8409   -0.3927 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3144    4.1798   -1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8254    3.6507   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1099    3.6741   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3746    3.9747    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4781    1.4276    0.0659 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.9775   -2.4204   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2309   -3.3914   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
  7  6  1  1
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  2  0
 14 15  1  0
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 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 38  2  0
 38 37  1  0
 37 36  1  0
 36 35  2  0
 28 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  1
 11 46  1  0
  7 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50  5  1  0
 46  7  1  0
 43  9  1  0
 44 22  1  0
 44 25  1  0
 35 34  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  1
  8 60  1  0
  8 61  1  0
  9 62  1  6
 10 63  1  0
 10 64  1  0
 11 65  1  1
 12 66  1  0
 12 67  1  0
 13 68  1  0
 15 69  1  0
 15 70  1  0
 15 71  1  0
 16 72  1  0
 16 73  1  0
 17 74  1  1
 18 75  1  0
 18 76  1  0
 18 77  1  0
 19 78  1  0
 20 79  1  0
 21 80  1  0
 23 81  1  0
 23 82  1  0
 25 83  1  1
 26 84  1  6
 27 85  1  0
 29 86  1  0
 29 87  1  0
 33 88  1  0
 33 89  1  0
 38 92  1  0
 36 91  1  0
 35 90  1  0
 39 93  1  0
 40 94  1  6
 45 95  1  0
 47 96  1  1
 48 97  1  0
 49 98  1  0
 49 99  1  0
 50100  1  1
 51101  1  0
 51102  1  0
 51103  1  0
M  END


  Mrv1533004261516542D          

 51 56  0  0  0  0            999 V2000
   11.6824   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0313   -0.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1444    0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9087    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    0.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290    0.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0778    1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4267    1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624    1.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5492    0.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2004    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0873   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2098   -1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8610   -2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4455   -2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -2.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075   -0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2564   -0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3695    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7184    0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955    0.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5849    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    2.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429    2.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5423    3.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9705    3.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6710    2.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    0.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    1.8608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    2.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9976    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    4.6392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3242    5.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    5.8526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    5.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    7.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2802    8.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1047    7.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    0.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1910    1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398    2.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9553    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6064    1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  4  0  0  0
 19 20  2  0  0  0  0
 21 20  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  9 33  1  0  0  0  0
 30 34  1  0  0  0  0
 22 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 41 45  1  0  0  0  0
 11 46  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(COC(=O)CC6=COC=C6)=CC(C(=O)O3)C45O)O2)C(O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O11/c1-6-25(4)36-26(5)15-33(41)39(51-36)19-31-18-30(50-39)11-10-24(3)14-23(2)8-7-9-29-22-48-37-35(43)28(17-32(38(44)49-31)40(29,37)45)21-47-34(42)16-27-12-13-46-20-27/h6-10,12-13,17,20,23,26,30-33,35-37,41,43,45H,11,14-16,18-19,21-22H2,1-5H3

> <INCHI_KEY>
MMJZBNMYLYMZNZ-UHFFFAOYSA-N

> <FORMULA>
C40H52O11

> <MOLECULAR_WEIGHT>
708.845

> <EXACT_MASS>
708.350962494

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.09305378203555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 2-(furan-3-yl)acetate

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
4.300036918666667

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.158631141747502

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.463524096120835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.835282129159894

> <JCHEM_POLAR_SURFACE_AREA>
154.12

> <JCHEM_REFRACTIVITY>
190.85450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      21.807  -1.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.592  -0.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.803   0.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.230   1.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.587   1.796   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      18.161   1.216   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.945   2.162   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.730   3.108   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.303   2.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.092   1.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.307   0.057   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.096  -1.469   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.670  -2.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.458  -3.574   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.674  -4.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.032  -4.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.816  -3.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.390  -3.788   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.027  -1.683   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.812  -0.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.023   0.788   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.808   1.734   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.272   1.623   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.692   3.050   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.869   4.042   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.920   5.582   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.612   6.395   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.278   6.307   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.586   5.494   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.445   3.839   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.661   2.894   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.450   1.368   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.088   3.473   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.019   3.259   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.182   4.791   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.329   7.846   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.021   8.660   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.072  10.199   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.430  10.925   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.764  11.012   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.815  12.552   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.599  13.497   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.123  14.945   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.662  14.895   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.090  13.415   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      16.734   0.637   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.156   3.687   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.941   4.633   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      18.583   4.267   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.799   3.322   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.225   3.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   46   47                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   46                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31    9                                                       
CONECT   34   30   22   25   35                                             
CONECT   35   34                                                            
CONECT   36   28   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41                                                       
CONECT   46   11    7                                                       
CONECT   47    7   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
[6-(But-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 2-(furan-3-yl)acetic acid	Generator
[6-(But-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 2-(furan-3-yl)acetic acid	Generator

Chemical Formula

C₄₀H₅₂O₁₁

Average Mass

708.8450 Da

Monoisotopic Mass

708.35096 Da

IUPAC Name

[6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-yl]methyl 2-(furan-3-yl)acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C(C)C1OC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(COC(=O)CC6=COC=C6)=CC(C(=O)O3)C45O)O2)C(O)CC1C

InChI Identifier

InChI=1S/C40H52O11/c1-6-25(4)36-26(5)15-33(41)39(51-36)19-31-18-30(50-39)11-10-24(3)14-23(2)8-7-9-29-22-48-37-35(43)28(17-32(38(44)49-31)40(29,37)45)21-47-34(42)16-27-12-13-46-20-27/h6-10,12-13,17,20,23,26,30-33,35-37,41,43,45H,11,14-16,18-19,21-22H2,1-5H3

InChI Key

MMJZBNMYLYMZNZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as milbemycins. These are a group of macrolides with a structure containing a 16-membered lactone ring fused to a 1,7-dioxaspiroundecane ring system and to either a benzofuran (or hydrogenated derivative thereof). In some cases (e.G. Milbemycin E), the tetrahydrofuranyl ring is missing. Milbemycins can be o-glycosylated at C13 to form Avermectins. Milbemycins are produced by Streptomyces species.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Milbemycins

Direct Parent

Milbemycins

Alternative Parents

Substituents

Milbemycin
Ketal
Dicarboxylic acid or derivatives
Oxane
Furan
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.44	ALOGPS
logP	4.3	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	154.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	190.85 m³·mol⁻¹	ChemAxon
Polarizability	77.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85278693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate (NP0239276)

MOL for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

3D MOL for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

3D SDF for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

3D-SDF for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

PDB for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

3D PDB for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

SMILES for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

INCHI for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

Structure for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)

3D Structure for NP0239276 (6-(but-2-en-2-yl)-3,21',24'-trihydroxy-5,11',13'-trimethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-22'-ylmethyl 2-(furan-3-yl)acetate)