NP-MRD: Showing NP-Card for Armochaetoglasin C (NP0018771)

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Record Information

Version

2.0

Created at

2021-01-06 03:23:51 UTC

Updated at

2021-07-15 17:29:07 UTC

NP-MRD ID

NP0018771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Armochaetoglasin C

Provided By

NPAtlas

Description

Armochaetoglasin C is found in Chaetomium. Based on a literature review very few articles have been published on methyl 4-[(1S,3aR,4S,7S,7aR)-4-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-3-hydroxy-1-[(1H-indol-3-yl)methyl]-6,7-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107423D          

 80 83  0  0  0  0            999 V2000
   -4.2094    6.7333    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    6.3894    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    5.0447    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    4.1831    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    4.6410    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6561    3.1264    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5301    2.6792   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    3.5113   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.2167   -0.7707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0534    0.6082    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.0588    1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.6982    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.7277   -0.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7561    0.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1083   -1.9654    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.9759    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.2524    2.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -4.0414    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -5.3922    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -5.9665    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -5.1744   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -3.8276   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -3.2397    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.5450   -1.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2488    0.0964   -2.7807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4979   -0.5381   -3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.8371   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -2.2292   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.3306   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.0637   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1681    1.5753   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.8110   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.3896   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8663    0.6958    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7277    0.9083    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.7604    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -1.3125    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -0.5087    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025   -2.7373    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -3.4456    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    5.9479    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    6.8678    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    7.6996    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    5.0490    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    5.0794   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    2.6956    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    2.7782   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.5226    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -1.6501   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -0.7979   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.1777    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -1.0956    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -3.5777    3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -6.0163    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -7.0403    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -5.6778   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -3.2238   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.1258   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    0.9925   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.4121   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    0.0260   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.6056   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.3163   -3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -2.9018   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -2.5076   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.9779   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.7222   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.6507   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.2417   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    1.2582   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.4679   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.1451    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.9389    2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    1.8438    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.0192    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.4009    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -0.1048    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.1340    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    0.3549    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -3.1959    1.0958 H   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  2  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  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 24  9  1  0  0  0  0
 30  9  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  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
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  6  0  0  0
 25 59  1  6  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  6  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  1  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.2094    6.7333    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    6.3894    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    5.0447    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    4.1831    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    4.6410    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    3.1264    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.6792   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    3.5113   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.2167   -0.7707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0534    0.6082    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.0588    1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.6982    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.7277   -0.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7561    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -1.9654    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.9759    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.2524    2.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -4.0414    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -5.3922    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -5.9665    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -5.1744   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -3.8276   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -3.2397    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.5450   -1.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2488    0.0964   -2.7807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4979   -0.5381   -3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.8371   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -2.2292   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.3306   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.0637   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1681    1.5753   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.8110   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.3896   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    0.6958    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7277    0.9083    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.7604    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -1.3125    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -0.5087    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025   -2.7373    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -3.4456    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    5.9479    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    6.8678    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    7.6996    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    5.0490    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    5.0794   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    2.6956    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    2.7782   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.5226    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -1.6501   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -0.7979   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.1777    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -1.0956    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -3.5777    3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -6.0163    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -7.0403    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -5.6778   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -3.2238   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.1258   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    0.9925   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.4121   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    0.0260   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.6056   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.3163   -3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -2.9018   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -2.5076   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.9779   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.7222   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.6507   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.2417   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    1.2582   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.4679   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.1451    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.9389    2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    1.8438    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.0192    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.4009    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -0.1048    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.1340    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    0.3549    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -3.1959    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 24  9  1  0
 30  9  1  0
 23 15  1  0
 23 18  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
 12 48  1  0
 13 49  1  6
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  6
 25 59  1  6
 26 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  6
 31 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
M  END


  Mrv1652307042107423D          

 80 83  0  0  0  0            999 V2000
   -4.2094    6.7333    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    6.3894    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    5.0447    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    4.1831    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    4.6410    0.3670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6561    3.1264    0.3096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5301    2.6792   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    3.5113   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.2167   -0.7707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0534    0.6082    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.0588    1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.6982    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.7277   -0.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7561    0.1472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1083   -1.9654    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.9759    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.2524    2.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -4.0414    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -5.3922    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -5.9665    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -5.1744   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -3.8276   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -3.2397    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.5450   -1.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2488    0.0964   -2.7807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4979   -0.5381   -3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.8371   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -2.2292   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.3306   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.0637   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1681    1.5753   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.8110   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.3896   -0.3935 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8663    0.6958    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7277    0.9083    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.7604    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -1.3125    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -0.5087    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025   -2.7373    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -3.4456    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    5.9479    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    6.8678    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    7.6996    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    5.0490    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    5.0794   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    2.6956    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    2.7782   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.5226    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -1.6501   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -0.7979   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.1777    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -1.0956    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -3.5777    3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -6.0163    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -7.0403    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -5.6778   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -3.2238   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.1258   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    0.9925   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.4121   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    0.0260   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.6056   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.3163   -3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -2.9018   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -2.5076   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.9779   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.7222   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.6507   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.2417   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    1.2582   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.4679   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.1451    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.9389    2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    1.8438    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.0192    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.4009    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -0.1048    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.1340    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    0.3549    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -3.1959    1.0958 H   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  2  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  2  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 24  9  1  0  0  0  0
 30  9  1  0  0  0  0
 23 15  1  0  0  0  0
 23 18  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
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  6  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 24 58  1  6  0  0  0
 25 59  1  6  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  6  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  1  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 76  1  0  0  0  0
 38 77  1  0  0  0  0
 38 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C(C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)[C@]2(C(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@@]1([H])[C@@]([H])(C(=C([H])[C@]2([H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(C(\[H])=C(\C([H])=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N2O5/c1-20(15-21(2)19-36)9-8-10-25-16-22(3)23(4)31-28(17-24-18-34-27-12-7-6-11-26(24)27)35-32(39)33(25,31)29(37)13-14-30(38)40-5/h6-8,10-12,15-16,18-20,23,25,28,31,34H,9,13-14,17H2,1-5H3,(H,35,39)/b10-8+,21-15+/t20-,23-,25+,28+,31+,33-/m1/s1

> <INCHI_KEY>
GONMAPGEEGOZBM-KHJMZJOESA-N

> <FORMULA>
C33H40N2O5

> <MOLECULAR_WEIGHT>
544.692

> <EXACT_MASS>
544.293722396

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.21285964986746

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-[(1S,3aS,4S,7S,7aR)-4-[(1E,4R,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-1-[(1H-indol-3-yl)methyl]-6,7-dimethyl-3-oxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-3a-yl]-4-oxobutanoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.936017044666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.921618160602055

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.253333797246707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.433587919473116

> <JCHEM_POLAR_SURFACE_AREA>
105.32999999999998

> <JCHEM_REFRACTIVITY>
158.21720000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(1S,3aS,4S,7S,7aR)-4-[(1E,4R,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-1-(1H-indol-3-ylmethyl)-6,7-dimethyl-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 83  0  0  0  0  0  0  0  0999 V2000
   -4.2094    6.7333    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    6.3894    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    5.0447    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    4.1831    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    4.6410    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    3.1264    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.6792   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    3.5113   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.2167   -0.7707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0534    0.6082    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.0588    1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.6982    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -0.7277   -0.5230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0311   -0.7561    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1083   -1.9654    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9958   -1.9759    2.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182   -3.2524    2.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -4.0414    1.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -5.3922    1.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -5.9665    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425   -5.1744   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701   -3.8276   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976   -3.2397    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725    0.5450   -1.3274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2488    0.0964   -2.7807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4979   -0.5381   -3.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -0.8371   -2.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -2.2292   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.3306   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.0637   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1681    1.5753   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.8110   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.3896   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    0.6958    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7277    0.9083    1.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548   -0.7604    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -1.3125    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -0.5087    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4025   -2.7373    0.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699   -3.4456    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    5.9479    3.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1174    6.8678    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    7.6996    2.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    5.0490    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8601    5.0794   -0.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    2.6956    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    2.7782   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -1.5226    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -1.6501   -1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490   -0.7979   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    0.1777    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8416   -1.0956    2.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746   -3.5777    3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -6.0163    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7781   -7.0403    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7817   -5.6778   -1.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -3.2238   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.1258   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424    0.9925   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.4121   -4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3939    0.0260   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.6056   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.3163   -3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -2.9018   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242   -2.5076   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.9779   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    1.7222   -2.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    2.6507   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.2417   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    1.2582   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3873    2.4679   -0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7666    1.1451    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    0.9389    2.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    1.8438    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391    0.0192    1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.4009    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130   -0.1048    2.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553   -1.1340    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5986    0.3549    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399   -3.1959    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  7  1  1
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 24  9  1  0
 30  9  1  0
 23 15  1  0
 23 18  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
 12 48  1  0
 13 49  1  6
 14 50  1  0
 14 51  1  0
 16 52  1  0
 17 53  1  0
 19 54  1  0
 20 55  1  0
 21 56  1  0
 22 57  1  0
 24 58  1  6
 25 59  1  6
 26 60  1  0
 26 61  1  0
 26 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 29 66  1  0
 30 67  1  6
 31 68  1  0
 32 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  1
 35 73  1  0
 35 74  1  0
 35 75  1  0
 36 76  1  0
 38 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.209   6.733   2.288  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.118   6.389   1.465  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.830   5.045   1.227  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.559   4.183   1.758  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.691   4.641   0.367  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.656   3.126   0.310  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.530   2.679  -0.543  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.181   3.511  -1.064  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.259   1.217  -0.771  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.053   0.608   0.551  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.514   1.059   1.572  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.649  -0.698   0.509  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.667  -0.728  -0.523  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.031  -0.756   0.147  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.108  -1.965   0.992  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.996  -1.976   2.374  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.118  -3.252   2.750  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.302  -4.041   1.673  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.475  -5.392   1.536  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.646  -5.966   0.295  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.643  -5.174  -0.822  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.470  -3.828  -0.689  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.298  -3.240   0.552  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.472   0.545  -1.327  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.249   0.096  -2.781  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.498  -0.538  -3.291  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.113  -0.837  -2.709  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.072  -2.229  -3.179  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.021  -0.331  -2.141  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.922   1.064  -1.696  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.168   1.575  -1.152  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.228   0.811  -0.960  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.500   1.390  -0.394  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.866   0.696   0.895  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.728   0.908   1.868  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.055  -0.760   0.712  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.227  -1.313   1.028  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.354  -0.509   1.559  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.402  -2.737   0.846  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.470  -3.446   0.400  0.00  0.00           O+0
HETATM   41  H   UNK     0      -4.414   5.948   3.046  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.117   6.868   1.671  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.998   7.700   2.796  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.764   5.049   0.820  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.860   5.079  -0.636  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.473   2.696   1.322  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.603   2.778  -0.099  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.421  -1.523   1.102  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.523  -1.650  -1.111  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.849  -0.798  -0.579  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.163   0.178   0.741  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.842  -1.096   2.964  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.075  -3.578   3.756  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.476  -6.016   2.433  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.778  -7.040   0.249  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.782  -5.678  -1.781  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.470  -3.224  -1.562  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.403   1.126  -1.239  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.042   0.993  -3.415  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.494  -0.412  -4.414  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.394   0.026  -2.952  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.607  -1.606  -3.094  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.858  -2.316  -3.817  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.124  -2.902  -2.317  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.924  -2.508  -3.793  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.885  -0.978  -2.066  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.656   1.722  -2.586  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.290   2.651  -0.869  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.295  -0.242  -1.168  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.321   1.258  -1.119  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.387   2.468  -0.221  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.767   1.145   1.325  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.161   0.939   2.886  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.183   1.844   1.696  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.039   0.019   1.874  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.273  -1.401   0.330  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.113  -0.105   2.580  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.255  -1.134   1.615  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.599   0.355   0.906  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.340  -3.196   1.096  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   24   30                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   48                                                  
CONECT   13   12   14   24   49                                             
CONECT   14   13   15   50   51                                             
CONECT   15   14   16   23                                                  
CONECT   16   15   17   52                                                  
CONECT   17   16   18   53                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   54                                                  
CONECT   20   19   21   55                                                  
CONECT   21   20   22   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   15   18                                                  
CONECT   24   13   25    9   58                                             
CONECT   25   24   26   27   59                                             
CONECT   26   25   60   61   62                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   63   64   65                                             
CONECT   29   27   30   66                                                  
CONECT   30   29   31    9   67                                             
CONECT   31   30   32   68                                                  
CONECT   32   31   33   69                                                  
CONECT   33   32   34   70   71                                             
CONECT   34   33   35   36   72                                             
CONECT   35   34   73   74   75                                             
CONECT   36   34   37   76                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   77   78   79                                             
CONECT   39   37   40   80                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   35                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   38                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  166    0
END

RDKit          3D

80 83  0  0  0  0  0  0  0  0999 V2000
   -4.2094    6.7333    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179    6.3894    1.4649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8301    5.0447    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    4.1831    1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    4.6410    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561    3.1264    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.6792   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    3.5113   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    1.2167   -0.7707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0534    0.6082    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    1.0588    1.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -0.6982    0.5092 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0721   -2.2292   -3.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -0.3306   -2.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.0637   -1.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1681    1.5753   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.8110   -0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    1.3896   -0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    0.6958    0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0548   -0.7604    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272   -1.3125    1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   -0.5087    1.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0746   -3.5777    3.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -6.0163    2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4702   -3.2238   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4028    1.1258   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3939    0.0260   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.6056   -3.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -2.3163   -3.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9242   -2.5076   -3.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.9779   -2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3399   -3.1959    1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 39 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 4-[(1S,3ar,4S,7S,7ar)-4-[(1E,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-3-hydroxy-1-[(1H-indol-3-yl)methyl]-6,7-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoic acid	Generator

Chemical Formula

C₃₃H₄₀N₂O₅

Average Mass

544.6920 Da

Monoisotopic Mass

544.29372 Da

IUPAC Name

methyl 4-[(1S,3aS,4S,7S,7aR)-4-[(1E,4R,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-1-[(1H-indol-3-yl)methyl]-6,7-dimethyl-3-oxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-3a-yl]-4-oxobutanoate

Traditional Name

methyl 4-[(1S,3aS,4S,7S,7aR)-4-[(1E,4R,5E)-4,6-dimethyl-7-oxohepta-1,5-dien-1-yl]-1-(1H-indol-3-ylmethyl)-6,7-dimethyl-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-3a-yl]-4-oxobutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)CCC(=O)[C@]12[C@H]([C@H](CC3=CNC4=CC=CC=C34)NC1=O)[C@H](C)C(C)=C[C@@H]2\C=C\CC(C)\C=C(/C)C=O

InChI Identifier

InChI=1S/C33H40N2O5/c1-20(15-21(2)19-36)9-8-10-25-16-22(3)23(4)31-28(17-24-18-34-27-12-7-6-11-26(24)27)35-32(39)33(25,31)29(37)13-14-30(38)40-5/h6-8,10-12,15-16,18-20,23,25,28,31,34H,9,13-14,17H2,1-5H3,(H,35,39)/b10-8+,21-15+/t20?,23-,25+,28+,31+,33-/m1/s1

InChI Key

GONMAPGEEGOZBM-KHJMZJOESA-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	30268043

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	4.94	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.33 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	158.22 m³·mol⁻¹	ChemAxon
Polarizability	61.21 Å³	ChemAxon
Number of Rings	4	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

NPA023773

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442215

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591025

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Armochaetoglasin C (NP0018771)

MOL for NP0018771 (Armochaetoglasin C)

3D MOL for NP0018771 (Armochaetoglasin C)

3D SDF for NP0018771 (Armochaetoglasin C)

3D-SDF for NP0018771 (Armochaetoglasin C)

PDB for NP0018771 (Armochaetoglasin C)

3D PDB for NP0018771 (Armochaetoglasin C)

SMILES for NP0018771 (Armochaetoglasin C)

INCHI for NP0018771 (Armochaetoglasin C)

Structure for NP0018771 (Armochaetoglasin C)

3D Structure for NP0018771 (Armochaetoglasin C)