NP-MRD: Showing NP-Card for N-glutarylchaetoviridin C (NP0019649)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 05:10:55 UTC

Updated at

2021-07-15 17:31:32 UTC

NP-MRD ID

NP0019649

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-glutarylchaetoviridin C

Provided By

NPAtlas

Description

N-glutarylchaetoviridin C is found in Chaetomium. Based on a literature review very few articles have been published on 1,5-dimethyl (2S)-2-[(6aS)-5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-[(3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-2H,6H,6aH,8H-furo[2,3-h]isoquinolin-2-yl]pentanedioate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120183D          

 74 76  0  0  0  0            999 V2000
   -7.1149   -0.2249    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.5812    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4967    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.7948    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -0.4374    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.0955    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.7906    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4406    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.9788    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.8186   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.3282   -0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    0.9460   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4411    2.1182   -0.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5673    3.3946   -1.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656    4.5779   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    5.7529   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3313    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    5.3366    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.9434   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.9928   -3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.2241   -3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.2034   -4.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1391   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.7867   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.2237   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.3247   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3438    1.5604   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.8754   -0.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0194   -0.6376   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.3409    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -2.8218    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.0243    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -5.0417    1.6415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -4.5160    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -5.4435    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -3.8992    0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7358   -4.2700   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -4.0877    0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.8769    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -2.8083    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.7616    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -0.8902    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    0.4383    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    1.5328    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.6155    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.6356    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    1.6781    3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2259   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.1108   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.0125    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.1850    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    3.4360   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    3.5316   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    5.5227    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    5.0739    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    6.2826    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4065   -4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.8330   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8721   -5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.5788   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.0480   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    0.3871   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.3216    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.8424   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.3868   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -1.7706   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -1.1047    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.3579   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -1.5501   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    0.2164    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.9717    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -5.2688   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -3.5532   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -4.2335   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39  7  1  0  0  0  0
 36  8  1  0  0  0  0
 31  9  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
 10 48  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  6  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -7.1149   -0.2249    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.5812    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4967    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.7948    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -0.4374    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.0955    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.7906    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4406    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.9788    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.8186   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.3282   -0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    0.9460   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4411    2.1182   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    3.3946   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    4.5779   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    5.7529   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3313    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    5.3366    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.9434   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.9928   -3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.2241   -3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.2034   -4.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1391   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.7867   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.2237   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.3247   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3438    1.5604   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.8754   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194   -0.6376   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.3409    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -2.8218    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.0243    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -5.0417    1.6415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -4.5160    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -5.4435    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -3.8992    0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7358   -4.2700   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -4.0877    0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.8769    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -2.8083    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.7616    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -0.8902    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    0.4383    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    1.5328    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.6155    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.6356    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    1.6781    3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2259   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.1108   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.0125    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.1850    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    3.4360   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    3.5316   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    5.5227    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    5.0739    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    6.2826    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4065   -4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.8330   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8721   -5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.5788   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.0480   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    0.3871   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.3216    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.8424   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.3868   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -1.7706   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -1.1047    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.3579   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -1.5501   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    0.2164    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.9717    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -5.2688   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -3.5532   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -4.2335   -1.1730 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39  7  1  0
 36  8  1  0
 31  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
 10 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
M  END


  Mrv1652306242120183D          

 74 76  0  0  0  0            999 V2000
   -7.1149   -0.2249    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.5812    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4967    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.7948    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -0.4374    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.0955    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.7906    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4406    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.9788    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.8186   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.3282   -0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    0.9460   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4411    2.1182   -0.3222 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5673    3.3946   -1.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656    4.5779   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    5.7529   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3313    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    5.3366    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.9434   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.9928   -3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.2241   -3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.2034   -4.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1391   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.7867   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.2237   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.3247   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3438    1.5604   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.8754   -0.4569 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0194   -0.6376   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.3409    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -2.8218    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.0243    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -5.0417    1.6415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -4.5160    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -5.4435    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -3.8992    0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7358   -4.2700   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -4.0877    0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.8769    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -2.8083    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.7616    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -0.8902    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    0.4383    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    1.5328    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.6155    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.6356    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    1.6781    3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2259   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.1108   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.0125    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.1850    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    3.4360   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    3.5316   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    5.5227    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    5.0739    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    6.2826    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4065   -4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.8330   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8721   -5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.5788   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.0480   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    0.3871   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.3216    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.8424   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.3868   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -1.7706   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -1.1047    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.3579   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -1.5501   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    0.2164    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.9717    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -5.2688   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -3.5532   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -4.2335   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  2  0  0  0  0
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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  1  0  0  0  0
 23 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39  7  1  0  0  0  0
 36  8  1  0  0  0  0
 31  9  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
 10 48  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 62  1  6  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
 37 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C1=C([H])C2=C(Cl)C(=O)[C@]3(OC(=O)C(C(=O)C(=C(\[H])C([H])([H])[H])\C([H])([H])[H])=C3C2=C([H])N1[C@]([H])(C(=O)OC([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H34ClNO8/c1-8-16(3)10-11-18-14-19-20(15-32(18)21(28(36)39-7)12-13-22(33)38-6)24-23(26(34)17(4)9-2)29(37)40-30(24,5)27(35)25(19)31/h9-11,14-16,21H,8,12-13H2,1-7H3/b11-10+,17-9-/t16-,21-,30-/m0/s1

> <INCHI_KEY>
ZDDRIPQNQXNSRC-KJESEWSRSA-N

> <FORMULA>
C30H34ClNO8

> <MOLECULAR_WEIGHT>
572.05

> <EXACT_MASS>
571.1972948

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
60.94516946738548

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-dimethyl 2-[(6aS)-5-chloro-6a-methyl-9-[(2Z)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-2H,6H,6aH,8H-furo[2,3-h]isoquinolin-2-yl]pentanedioate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.615414009666665

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8283341691965584

> <JCHEM_POLAR_SURFACE_AREA>
116.28

> <JCHEM_REFRACTIVITY>
153.8752

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-dimethyl 2-[(6aS)-5-chloro-6a-methyl-9-[(2Z)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]pentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
   -7.1149   -0.2249    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.5812    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4967    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.7948    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -0.4374    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.0955    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.7906    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4406    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.9788    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.8186   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.3282   -0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    0.9460   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4411    2.1182   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    3.3946   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    4.5779   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    5.7529   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3313    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    5.3366    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.9434   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.9928   -3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.2241   -3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.2034   -4.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1391   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.7867   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.2237   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.3247   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3438    1.5604   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.8754   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194   -0.6376   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.3409    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -2.8218    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.0243    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -5.0417    1.6415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -4.5160    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -5.4435    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -3.8992    0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7358   -4.2700   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -4.0877    0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.8769    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -2.8083    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.7616    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -0.8902    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    0.4383    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    1.5328    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.6155    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.6356    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    1.6781    3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2259   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.1108   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.0125    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.1850    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    3.4360   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    3.5316   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    5.5227    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    5.0739    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    6.2826    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4065   -4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.8330   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8721   -5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.5788   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.0480   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    0.3871   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.3216    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.8424   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.3868   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -1.7706   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -1.1047    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.3579   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -1.5501   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    0.2164    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.9717    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -5.2688   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -3.5532   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -4.2335   -1.1730 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39  7  1  0
 36  8  1  0
 31  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
 10 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.115  -0.225   1.599  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.995   0.581   2.075  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.712   0.497   2.065  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.111   1.795   2.781  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.733  -0.437   1.694  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.515   0.096   1.771  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.708  -1.791   1.258  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.672  -2.441   0.709  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.313  -1.979   0.384  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.132  -0.819  -0.214  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.192  -0.328  -0.543  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.292   0.946  -1.226  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.441   2.118  -0.322  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.567   3.395  -1.113  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.666   4.578  -0.180  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.776   5.753  -0.590  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.631   4.331   1.164  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.712   5.337   2.159  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.843   0.943  -2.568  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.988   1.993  -3.218  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.243  -0.224  -3.220  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.774  -0.203  -4.528  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.330  -1.139  -0.202  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.701  -0.787  -0.408  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.323   0.224  -0.894  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.821   0.325  -0.992  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.344   1.560  -0.330  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.531  -0.875  -0.457  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.019  -0.638  -0.624  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.114  -2.341   0.409  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.174  -2.822   0.727  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.448  -4.024   1.216  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       0.914  -5.042   1.642  0.00  0.00          Cl+0
HETATM   34  C   UNK     0      -1.813  -4.516   1.335  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.082  -5.444   2.096  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.929  -3.899   0.528  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.736  -4.270  -0.917  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.177  -4.088   0.988  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.694  -2.877   1.444  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.832  -2.808   1.934  0.00  0.00           O+0
HETATM   41  H   UNK     0      -6.847  -0.762   0.651  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.581  -0.890   2.344  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.973   0.438   1.248  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.377   1.533   2.593  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.538   2.615   2.216  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.049   1.636   2.749  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.528   1.678   3.794  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.977  -0.226  -0.519  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.896   1.111  -1.487  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.375   2.013   0.290  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.442   2.185   0.382  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.567   3.436  -1.643  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.201   3.532  -1.888  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.276   5.523   2.615  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.430   5.074   2.963  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.053   6.283   1.695  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.843  -0.407  -4.583  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.595   0.833  -4.933  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.173  -0.872  -5.173  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.434  -1.579  -0.075  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.766   1.048  -1.223  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.042   0.387  -2.081  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.635   1.322   0.704  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.293   1.842  -0.864  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.623   2.387  -0.416  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.274  -1.771  -1.055  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.274  -1.105   0.599  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.170  -0.358  -1.701  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.603  -1.550  -0.375  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.279   0.216   0.022  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.964  -2.972   0.669  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.125  -5.269  -1.156  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.249  -3.553  -1.592  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.665  -4.234  -1.173  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3   44                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   45   46   47                                             
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   39                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   19   49                                             
CONECT   13   12   14   50   51                                             
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   54   55   56                                             
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   57   58   59                                             
CONECT   23   11   24   30                                                  
CONECT   24   23   25   60                                                  
CONECT   25   24   26   61                                                  
CONECT   26   25   27   28   62                                             
CONECT   27   26   63   64   65                                             
CONECT   28   26   29   66   67                                             
CONECT   29   28   68   69   70                                             
CONECT   30   23   31   71                                                  
CONECT   31   30   32    9                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38    8                                             
CONECT   37   36   72   73   74                                             
CONECT   38   36   39                                                       
CONECT   39   38   40    7                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    4                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   22                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   37                                                            
CONECT   73   37                                                            
CONECT   74   37                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
   -7.1149   -0.2249    1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9947    0.5812    2.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    0.4967    2.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1107    1.7948    2.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -0.4374    1.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148    0.0955    1.7707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -1.7906    1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -2.4406    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126   -1.9788    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.8186   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.3282   -0.5429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924    0.9460   -1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4411    2.1182   -0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5673    3.3946   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656    4.5779   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    5.7529   -0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6305    4.3313    1.1643 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7123    5.3366    2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    0.9434   -2.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    1.9928   -3.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -0.2241   -3.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -0.2034   -4.5281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -1.1391   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.7867   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    0.2237   -0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8206    0.3247   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3438    1.5604   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5309   -0.8754   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0194   -0.6376   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -2.3409    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -2.8218    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4476   -4.0243    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -5.0417    1.6415 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -4.5160    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0822   -5.4435    2.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -3.8992    0.5275 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7358   -4.2700   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -4.0877    0.9884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -2.8769    1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8320   -2.8083    1.9335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8469   -0.7616    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5813   -0.8902    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    0.4383    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3770    1.5328    2.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    2.6155    2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.6356    2.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    1.6781    3.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772   -0.2259   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956    1.1108   -1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754    2.0125    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4423    2.1850    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    3.4360   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012    3.5316   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    5.5227    2.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    5.0739    2.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0526    6.2826    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426   -0.4065   -4.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.8330   -4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8721   -5.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.5788   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    1.0480   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0415    0.3871   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.3216    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2931    1.8424   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.3868   -0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -1.7706   -1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736   -1.1047    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1695   -0.3579   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -1.5501   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    0.2164    0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.9717    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253   -5.2688   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -3.5532   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -4.2335   -1.1730 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
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 12 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 23 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 39 40  2  0
 39  7  1  0
 36  8  1  0
 31  9  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  4 45  1  0
  4 46  1  0
  4 47  1  0
 10 48  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 14 52  1  0
 14 53  1  0
 18 54  1  0
 18 55  1  0
 18 56  1  0
 22 57  1  0
 22 58  1  0
 22 59  1  0
 24 60  1  0
 25 61  1  0
 26 62  1  6
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  0
 37 72  1  0
 37 73  1  0
 37 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,5-Dimethyl (2S)-2-[(6as)-5-chloro-6a-methyl-9-(2-methylbut-2-enoyl)-3-[(3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-2H,6H,6ah,8H-furo[2,3-H]isoquinolin-2-yl]pentanedioic acid	Generator

Chemical Formula

C₃₀H₃₄ClNO₈

Average Mass

572.0500 Da

Monoisotopic Mass

571.19729 Da

IUPAC Name

1,5-dimethyl 2-[(6aS)-5-chloro-6a-methyl-9-[(2Z)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxo-2H,6H,6aH,8H-furo[2,3-h]isoquinolin-2-yl]pentanedioate

Traditional Name

1,5-dimethyl 2-[(6aS)-5-chloro-6a-methyl-9-[(2Z)-2-methylbut-2-enoyl]-3-[(1E,3S)-3-methylpent-1-en-1-yl]-6,8-dioxofuro[2,3-h]isoquinolin-2-yl]pentanedioate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)C(C)=CC)=C3C2=CN1[C@@H](CCC(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C30H34ClNO8/c1-8-16(3)10-11-18-14-19-20(15-32(18)21(28(36)39-7)12-13-22(33)38-6)24-23(26(34)17(4)9-2)29(37)40-30(24,5)27(35)25(19)31/h9-11,14-16,21H,8,12-13H2,1-7H3/b11-10+,17-9?/t16-,21-,30-/m0/s1

InChI Key

ZDDRIPQNQXNSRC-KJESEWSRSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Chaetomium	NPAtlas	31035362

Chemical Taxonomy

Classification

Not classified

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	4.42	ALOGPS
logP	4.62	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	1.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	116.28 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	153.88 m³·mol⁻¹	ChemAxon
Polarizability	60.95 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA026522

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

146682952

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for N-glutarylchaetoviridin C (NP0019649)

MOL for NP0019649 (N-glutarylchaetoviridin C)

3D MOL for NP0019649 (N-glutarylchaetoviridin C)

3D SDF for NP0019649 (N-glutarylchaetoviridin C)

3D-SDF for NP0019649 (N-glutarylchaetoviridin C)

PDB for NP0019649 (N-glutarylchaetoviridin C)

3D PDB for NP0019649 (N-glutarylchaetoviridin C)

SMILES for NP0019649 (N-glutarylchaetoviridin C)

INCHI for NP0019649 (N-glutarylchaetoviridin C)

Structure for NP0019649 (N-glutarylchaetoviridin C)

3D Structure for NP0019649 (N-glutarylchaetoviridin C)