NP-MRD: Showing NP-Card for [18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate (NP0251639)

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Record Information

Version

2.0

Created at

2022-09-07 14:53:33 UTC

Updated at

2022-09-07 14:53:33 UTC

NP-MRD ID

NP0251639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate

Description

[18,19,21,22-Tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-20-yl]methyl acetate belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. [18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate is found in Tripterygium hypoglaucum. [18,19,21,22-Tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-20-yl]methyl acetate is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517212D          

 54 58  0  0  0  0            999 V2000
    9.0140    3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    2.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4036    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    0.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -1.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    3.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    4.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400    3.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    2.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48 52  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
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   -1.8849   -1.4244    3.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2711    3.2377   -3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5398    2.5503    0.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9396    3.9230    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    4.8033    1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478    6.2121    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4686    2.2856    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    0.0743   -0.2135 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6803   -0.0129   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.7545    1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7694   -0.4942    3.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5058   -4.0200    0.6560 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3031    1.1122   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 23  1  0
 23 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  2  0
 19 18  1  0
 18 17  1  0
 17 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7  6  1  0
  6  5  1  1
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  2  0
 47 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 41  1  0
 41 39  1  0
 39 40  1  0
 39 38  1  0
 38 37  1  1
 37 35  1  0
 35 36  1  6
 35 34  1  0
 34 33  1  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 29  2  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 38 52  1  0
 52 53  1  0
 52 54  1  6
 25 23  1  0
 52 17  1  0
 38  6  1  0
 25 30  1  0
 35 41  1  0
 24 74  1  0
 24 75  1  0
 24 76  1  0
 23 73  1  6
 21 69  1  1
 22 70  1  0
 22 71  1  0
 22 72  1  0
 17 68  1  6
 12 64  1  1
 15 65  1  0
 15 66  1  0
 15 67  1  0
  7 60  1  1
 10 61  1  0
 10 62  1  0
 10 63  1  0
  5 58  1  0
  5 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 47 92  1  1
 50 93  1  0
 50 94  1  0
 50 95  1  0
 42 88  1  1
 45 89  1  0
 45 90  1  0
 45 91  1  0
 41 87  1  6
 39 85  1  6
 40 86  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 34 80  1  0
 34 81  1  0
 29 79  1  0
 28 78  1  0
 27 77  1  0
 53 96  1  0
 53 97  1  0
 53 98  1  0
 54 99  1  0
M  END


  Mrv1533004191517212D          

 54 58  0  0  0  0            999 V2000
    9.0140    3.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5384    2.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0338    2.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    2.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1140    1.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9365    1.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4036    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0483    0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2258    0.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587    0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796    0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4948   -0.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4926   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163   -1.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0225    0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4429    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    0.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2846   -0.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501   -1.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350    0.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6974    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.6070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8743    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2986    2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731    2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459    3.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8871    4.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    2.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5400    3.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    4.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888    4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9684    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2390    2.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9626    2.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7374    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913    4.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1726    1.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5900    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
 48 52  1  0  0  0  0
 18 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3

> <INCHI_KEY>
NKTOESKXBIEREY-UHFFFAOYSA-N

> <FORMULA>
C36H45NO17

> <MOLECULAR_WEIGHT>
763.746

> <EXACT_MASS>
763.268748993

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
73.07755014323922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
-0.6841043153333348

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646977398320303

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.664457663746902

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118354082567086

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999995

> <JCHEM_REFRACTIVITY>
173.64510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      16.826   6.783   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.938   5.524   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.863   4.268   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.302   4.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.013   2.711   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      18.548   2.832   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      19.420   1.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.757   0.173   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.221   0.052   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.350   1.321   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.082   0.351   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.857  -0.979   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      13.635  -0.263   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.120  -0.721   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.531  -0.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.297  -2.019   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.242   0.960   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.160   2.164   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.427   0.987   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.068   1.711   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.883  -0.222   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.432   0.551   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.131  -0.274   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.196  -1.813   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.560  -2.526   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.895  -2.638   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.352   2.167   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.996   2.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.686   2.087   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.732   0.548   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.330   2.817   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.769   3.005   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.276   3.384   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.858   4.866   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.365   5.246   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.291   4.142   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.948   6.728   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.910   4.583   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.633   5.444   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.739   6.980   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.462   7.840   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.123   7.656   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.298   5.297   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.341   6.836   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.696   7.568   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.739   9.108   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.008   6.761   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.646   4.506   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.997   5.355   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.443   5.975   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.357   7.513   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.522   2.958   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.057   2.831   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.301   1.629   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   21                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   32   52                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   18   33   38                                             
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49    2   51                                                  
CONECT   51   50                                                            
CONECT   52   48   18   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Value	Source
[18,19,21,22-Tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-20-yl]methyl acetic acid	Generator
[18,19,21,22-Tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7(12),8,10-trien-20-yl]methyl acetic acid	Generator

Chemical Formula

C₃₆H₄₅NO₁₇

Average Mass

763.7460 Da

Monoisotopic Mass

763.26875 Da

IUPAC Name

[18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate

Traditional Name

[18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(C)=O)C3(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(O)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

InChI Identifier

InChI=1S/C36H45NO17/c1-15-16(2)31(44)53-28-26(50-19(5)40)30(52-21(7)42)35(14-47-17(3)38)29(51-20(6)41)25(49-18(4)39)23-27(43)36(35,34(28,9)46)54-33(23,8)13-48-32(45)22-11-10-12-37-24(15)22/h10-12,15-16,23,25-30,43,46H,13-14H2,1-9H3

InChI Key

NKTOESKXBIEREY-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

Species Name	Source	Reference
Tripterygium hypoglaucum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azepines

Sub Class

Not Available

Direct Parent

Azepines

Alternative Parents

Substituents

Azepine
Fatty acid ester
Tetrahydropyridine
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Imine
Organic oxide
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.74	ALOGPS
logP	-0.68	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	173.65 m³·mol⁻¹	ChemAxon
Polarizability	73.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

12305679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate (NP0251639)

MOL for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D MOL for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D SDF for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D-SDF for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

PDB for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D PDB for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

SMILES for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

INCHI for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

Structure for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D Structure for NP0251639 ([18,19,21,22-tetrakis(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)