NP-MRD: Showing NP-Card for Viridenomycin (NP0005361)

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Record Information

Version

2.0

Created at

2020-12-09 02:37:41 UTC

Updated at

2021-07-15 16:51:47 UTC

NP-MRD ID

NP0005361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Viridenomycin

Provided By

NPAtlas

Description

Viridenomycin belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Viridenomycin is found in Streptomyces gannmycicus and Streptomyces viridochromogenes No.T-24146. Viridenomycin was first documented in 1992 (PMID: 1517159). Based on a literature review very few articles have been published on Viridenomycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

 78 80  0  0  0  0            999 V2000
   -7.1925   -1.0929   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -0.2467   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -0.5557   -1.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2485    0.6718   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    1.5870   -2.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.7442   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.8172   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.9451   -2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    2.4996   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    3.7610    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.2801    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    4.6142    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    4.4364   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0489    2.8713    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7789    0.7308    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1434   -0.4164   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4738   -0.1582   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8937   -3.0183    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -3.7304   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1513   -4.4244    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -4.4288    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3077   -1.1003    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.3732    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2751   -0.5113   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.2438   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.0175   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007   -0.0552    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.3266    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.2701   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -4.0168    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -5.0675    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -4.9509   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -4.2068   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9273   -2.0487    1.5465 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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
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 38  6  1  0  0  0  0
 26 21  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
  5 46  1  0  0  0  0
 11 47  1  0  0  0  0
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M  END

     RDKit          3D

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   -6.2339   -0.2467   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5809   -2.2145    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0296    0.4918    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -2.4376   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.8160   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -1.1593   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.0334    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.0487    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 40  3  1  0
 38  6  1  0
 26 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  5 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  1
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  1
 41 78  1  0
M  END


  Mrv1652307012118023D          

 78 80  0  0  0  0            999 V2000
   -7.1925   -1.0929   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -0.2467   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -0.5557   -1.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2485    0.6718   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    1.5870   -2.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.7442   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.8172   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.9451   -2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    2.4996   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    3.7610    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.2801    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    4.6142    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    4.4364   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    4.1204   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.9029    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    2.8713    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    1.6830    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.7308    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.7915    0.1436 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7797   -0.6028    0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0775   -0.4405   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.4164   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.2636   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.1374   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -0.1582   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.3115    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -1.6376   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.0183    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -3.7304   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -3.8271    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.4244    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -4.4288    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -4.0385    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -3.4885    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -2.2796    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -1.1003    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.3732    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.5327   -0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5062   -1.5759   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -0.7591    0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5253   -2.0180    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146   -2.1518   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -0.9795   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -0.7395   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307   -1.4055   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    2.5583   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    3.5054    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    4.7512    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    5.0957    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    5.6356    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.6377   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    4.0370   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    4.6848    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.9691    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.5331    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.1536    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8805   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.5927    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.7007    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -0.5113   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.2438   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.0175   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007   -0.0552    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.3266    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.2701   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -4.0168    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -5.0675    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -4.9509   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -4.2068   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -4.1975    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -2.2145    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.7337    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    0.4918    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -2.4376   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.8160   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -1.1593   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.0334    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.0487    1.5465 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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40  3  1  0  0  0  0
 38  6  1  0  0  0  0
 26 21  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  3 45  1  6  0  0  0
  5 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 15 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  1  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
 36 72  1  0  0  0  0
 37 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
 40 77  1  1  0  0  0
 41 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O\C(=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\C([H])([H])[C@@]([H])(N([H])C(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(/[H])=C([H])\[C@@]2(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H37NO6/c1-25-19-13-8-4-5-9-16-22-27(26-20-14-12-15-21-26)35-28(36)23-17-10-6-7-11-18-24-34(2)29(33(39)41-25)30(37)31(40-3)32(34)38/h4-21,23-24,27,31-32,37-38H,22H2,1-3H3,(H,35,36)/b5-4-,10-6-,11-7-,13-8-,16-9-,23-17-,24-18-,25-19-/t27-,31+,32-,34-/m1/s1

> <INCHI_KEY>
GWYPHKYSRIAIBU-RWQFIXSLSA-N

> <FORMULA>
C34H37NO6

> <MOLECULAR_WEIGHT>
555.671

> <EXACT_MASS>
555.262087915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
61.36374387611508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12R,22aR,23S,24R)-23,25-dihydroxy-24-methoxy-3,22a-dimethyl-12-phenyl-1H,11H,12H,13H,14H,22aH,23H,24H-cyclopenta[v]1-oxa-12-azacyclotetracosane-1,14-dione

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
4.505844157666667

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.648854892521218

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.749044313909573

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2838212252793516

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
171.60730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R,22aR,23S,24R)-23,25-dihydroxy-24-methoxy-3,22a-dimethyl-12-phenyl-11H,12H,13H,23H,24H-cyclopenta[v]1-oxa-12-azacyclotetracosane-1,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 78 80  0  0  0  0  0  0  0  0999 V2000
   -7.1925   -1.0929   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -0.2467   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -0.5557   -1.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2485    0.6718   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    1.5870   -2.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.7442   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.8172   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.9451   -2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    2.4996   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    3.7610    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.2801    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    4.6142    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    4.4364   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    4.1204   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.9029    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    2.8713    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    1.6830    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.7308    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.7915    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -0.6028    0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0775   -0.4405   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.4164   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.2636   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.1374   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -0.1582   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.3115    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -1.6376   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.0183    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -3.7304   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -3.8271    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.4244    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -4.4288    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2245   -4.0385    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -3.4885    1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599   -2.2796    2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077   -1.1003    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -0.3732    0.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8024   -0.5327   -0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5062   -1.5759   -1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -0.7591    0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5253   -2.0180    0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0146   -2.1518   -0.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1617   -0.9795   -2.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1793   -0.7395   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307   -1.4055   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    2.5583   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    3.5054    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    4.7512    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    5.0957    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    5.6356    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.6377   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    4.0370   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    4.6848    1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.9691    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.5331    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.1536    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8805   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.5927    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.7007    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -0.5113   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.2438   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.0175   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007   -0.0552    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.3266    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.2701   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -4.0168    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -5.0675    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -4.9509   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -4.2068   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -4.1975    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -2.2145    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.7337    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    0.4918    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -2.4376   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.8160   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -1.1593   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4529    0.0334    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.0487    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 40  3  1  0
 38  6  1  0
 26 21  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  6
  5 46  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 13 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 17 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  1
 22 60  1  0
 23 61  1  0
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 35 71  1  0
 36 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 40 77  1  1
 41 78  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.192  -1.093  -1.211  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.234  -0.247  -0.676  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.948  -0.556  -1.052  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.248   0.672  -1.511  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.882   1.587  -2.386  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.023   0.744  -0.995  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.007   1.817  -1.193  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.707   1.945  -2.443  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.541   2.500  -0.119  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.473   3.761   0.373  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.531   4.280   1.309  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.496   4.614   0.087  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.666   4.436  -0.739  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.863   4.120  -0.254  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.270   3.903   1.104  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.049   2.871   1.883  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.339   1.683   1.555  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.779   0.731   0.781  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.110   0.792   0.144  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.780  -0.603   0.325  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.077  -0.441  -0.345  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.143  -0.416  -1.715  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.369  -0.264  -2.375  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.512  -0.137  -1.650  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.474  -0.158  -0.287  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.242  -0.312   0.367  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.949  -1.638  -0.258  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.894  -3.018   0.010  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.537  -3.730  -0.965  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.331  -3.827   1.053  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.151  -4.424   1.213  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.034  -4.429   0.340  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.224  -4.038   0.520  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.902  -3.489   1.644  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.960  -2.280   2.150  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.308  -1.100   1.666  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.681  -0.373   0.648  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.802  -0.533  -0.242  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.506  -1.576  -1.351  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.168  -0.759   0.303  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.525  -2.018   0.662  0.00  0.00           O+0
HETATM   42  H   UNK     0      -7.015  -2.152  -0.892  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.162  -0.980  -2.314  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.179  -0.740  -0.796  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.831  -1.406  -1.707  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.867   2.558  -2.105  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.861   3.505   2.040  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.382   4.751   0.778  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.131   5.096   1.958  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.713   5.636   0.505  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.598   4.638  -1.860  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.645   4.037  -1.047  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.902   4.685   1.625  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.422   2.969   2.939  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.321   1.533   2.023  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.144  -0.154   0.598  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.956   0.881  -0.948  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.750   1.593   0.476  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.869  -0.701   1.426  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.275  -0.511  -2.368  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.427  -0.244  -3.451  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.476  -0.018  -2.166  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.401  -0.055   0.257  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.220  -0.327   1.436  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.300  -1.270  -1.030  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.082  -4.017   1.904  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.143  -5.067   2.178  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.170  -4.951  -0.679  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.882  -4.207  -0.391  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.581  -4.197   2.268  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.581  -2.215   3.105  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.420  -0.734   2.216  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.030   0.492   0.426  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.175  -2.438  -1.252  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.428  -1.816  -1.321  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.693  -1.159  -2.361  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.453   0.033   0.989  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.927  -2.049   1.547  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40   45                                             
CONECT    4    3    5    6                                                  
CONECT    5    4   46                                                       
CONECT    6    4    7   38                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   47   48   49                                             
CONECT   12   10   13   50                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   52                                                  
CONECT   15   14   16   53                                                  
CONECT   16   15   17   54                                                  
CONECT   17   16   18   55                                                  
CONECT   18   17   19   56                                                  
CONECT   19   18   20   57   58                                             
CONECT   20   19   21   27   59                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   60                                                  
CONECT   23   22   24   61                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   21   64                                                  
CONECT   27   20   28   65                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   66                                                  
CONECT   31   30   32   67                                                  
CONECT   32   31   33   68                                                  
CONECT   33   32   34   69                                                  
CONECT   34   33   35   70                                                  
CONECT   35   34   36   71                                                  
CONECT   36   35   37   72                                                  
CONECT   37   36   38   73                                                  
CONECT   38   37   39   40    6                                             
CONECT   39   38   74   75   76                                             
CONECT   40   38   41    3   77                                             
CONECT   41   40   78                                                       
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    5                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   39                                                            
CONECT   75   39                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  160    0
END

RDKit          3D

78 80  0  0  0  0  0  0  0  0999 V2000
   -7.1925   -1.0929   -1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339   -0.2467   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9481   -0.5557   -1.0518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2485    0.6718   -1.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8820    1.5870   -2.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0231    0.7442   -0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    1.8172   -1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7071    1.9451   -2.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    2.4996   -0.1189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    3.7610    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5314    4.2801    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    4.6142    0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655    4.4364   -0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    4.1204   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    3.9029    1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    2.8713    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394    1.6830    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.7308    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.7915    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7797   -0.6028    0.3245 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0775   -0.4405   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1434   -0.4164   -1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693   -0.2636   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5121   -0.1374   -1.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4738   -0.1582   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2418   -0.3115    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486   -1.6376   -0.2584 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.0183    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5368   -3.7304   -0.9650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3313   -3.8271    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.4244    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -4.4288    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8024   -0.5327   -0.2415 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.1793   -0.7395   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307   -1.4055   -1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669    2.5583   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    3.5054    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3820    4.7512    0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312    5.0957    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    5.6356    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    4.6377   -1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4215    2.9691    2.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    1.5331    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -0.1536    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8805   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    1.5927    0.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695   -0.7007    1.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2751   -0.5113   -2.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4272   -0.2438   -3.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759   -0.0175   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007   -0.0552    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2197   -0.3266    1.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999   -1.2701   -1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817   -4.0168    1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -5.0675    2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -4.9509   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -4.2068   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -4.1975    2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -2.2145    3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4198   -0.7337    2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296    0.4918    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -2.4376   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282   -1.8160   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4529    0.0334    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9273   -2.0487    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₃₇NO₆

Average Mass

555.6710 Da

Monoisotopic Mass

555.26209 Da

IUPAC Name

(12R,22aR,23S,24R)-23,25-dihydroxy-24-methoxy-3,22a-dimethyl-12-phenyl-1H,11H,12H,13H,14H,22aH,23H,24H-cyclopenta[v]1-oxa-12-azacyclotetracosane-1,14-dione

Traditional Name

(12R,22aR,23S,24R)-23,25-dihydroxy-24-methoxy-3,22a-dimethyl-12-phenyl-11H,12H,13H,23H,24H-cyclopenta[v]1-oxa-12-azacyclotetracosane-1,14-dione

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H](O)[C@]2(C)\C=C/C=C\C=C/C=C\C(=O)NC(C\C=C/C=C\C=C/C=C(C)\OC(=O)C2=C1O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H37NO6/c1-25-19-13-8-4-5-9-16-22-27(26-20-14-12-15-21-26)35-28(36)23-17-10-6-7-11-18-24-34(2)29(33(39)41-25)30(37)31(40-3)32(34)38/h4-21,23-24,27,31-32,37-38H,22H2,1-3H3,(H,35,36)/b5-4-,10-6-,11-7-,13-8-,16-9-,23-17-,24-18-,25-19-/t27?,31-,32+,34+/m0/s1

InChI Key

GWYPHKYSRIAIBU-RWQFIXSLSA-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
Streptomyces gannmycicus	NPAtlas	1517159
Streptomyces viridochromogenes No.T-24146	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Macrolide
Monocyclic benzene moiety
Benzenoid
Enol ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Enol
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.56	ALOGPS
logP	4.51	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.75	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.09 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	171.61 m³·mol⁻¹	ChemAxon
Polarizability	61.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA019767

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

100938078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakagawa M, Toda Y, Furihata K, Hayakawa Y, Seto H: Studies on viridenomycin, a novel 24-membered macrocyclic polyene lactam antibiotic. J Antibiot (Tokyo). 1992 Jul;45(7):1133-8. doi: 10.7164/antibiotics.45.1133. [PubMed:1517159 ]

Showing NP-Card for Viridenomycin (NP0005361)

MOL for NP0005361 (Viridenomycin)

3D MOL for NP0005361 (Viridenomycin)

3D SDF for NP0005361 (Viridenomycin)

3D-SDF for NP0005361 (Viridenomycin)

PDB for NP0005361 (Viridenomycin)

3D PDB for NP0005361 (Viridenomycin)

SMILES for NP0005361 (Viridenomycin)

INCHI for NP0005361 (Viridenomycin)

Structure for NP0005361 (Viridenomycin)

3D Structure for NP0005361 (Viridenomycin)