NP-MRD: Showing NP-Card for Macbecin (NP0022153)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 07:22:38 UTC

Updated at

2021-07-15 17:38:16 UTC

NP-MRD ID

NP0022153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Macbecin

Provided By

NPAtlas

Description

Macbecin is found in Nocardia and Nocardia sp. C-14919 (N-2001). It was first documented in 1980 (PMID: 7380729).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108043D          

 82 83  0  0  0  0            999 V2000
    4.0585   -3.6677    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -3.0274   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -2.3535    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2983   -0.8887    0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2244   -0.0433    1.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -0.2847    2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.4284    1.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9026    1.5577    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1714    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.0228    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.7479   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    2.1213   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.8433   -2.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.8437   -2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.1677   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    3.9254   -2.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    4.0764   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    5.3571   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.3102   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    3.8569   -2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1271   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.1349   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6992   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.4186   -1.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4245   -0.4252   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -0.1826    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2003    0.4268    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.2310    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    1.8008    3.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.5201    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.6160    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.2324    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -2.4839    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2873   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2228   -2.8960   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.9388    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8531   -4.3220    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -5.0667    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.7616   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.0506    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -2.9026    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -4.4132    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -4.1953   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -2.5356    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.8243    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.4786   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.4562    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6335    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.5008    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.1826    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.8851    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.1829    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.2955    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5426    3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.2347   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0988   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    4.5861   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    3.5197   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    3.4410   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    4.9722   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.8927   -4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.6706   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.5600   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.4578   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.4685   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.2808   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.0355   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.1611    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    2.5806    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.4437    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9080    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -1.4946    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.9326   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4292    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.2428   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.6936   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.0972   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -3.1975   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.7942    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -6.1524    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -5.0094    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -4.8173    2.7336 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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  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  1  0  0  0  0
 37 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36  3  1  0  0  0  0
 39 10  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
  3 44  1  1  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  1  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 11 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  1  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
M  END

     RDKit          3D

 82 83  0  0  0  0  0  0  0  0999 V2000
    4.0585   -3.6677    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -3.0274   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -2.3535    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2983   -0.8887    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.0433    1.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -0.2847    2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.4284    1.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9026    1.5577    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1714    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.0228    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.7479   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    2.1213   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.8433   -2.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.8437   -2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.1677   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    3.9254   -2.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    4.0764   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    5.3571   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.3102   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    3.8569   -2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1271   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.1349   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6992   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.4186   -1.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4245   -0.4252   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -0.1826    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2003    0.4268    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.2310    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    1.8008    3.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.5201    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.6160    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.2324    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -2.4839    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2873   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2228   -2.8960   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.9388    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8531   -4.3220    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -5.0667    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.7616   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.0506    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -2.9026    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -4.4132    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -4.1953   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -2.5356    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.8243    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.4786   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.4562    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6335    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.5008    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.1826    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.8851    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.1829    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.2955    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5426    3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.2347   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0988   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    4.5861   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    3.5197   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    3.4410   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    4.9722   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.8927   -4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.6706   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.5600   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.4578   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.4685   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.2808   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.0355   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.1611    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    2.5806    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.4437    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9080    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -1.4946    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.9326   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4292    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.2428   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.6936   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.0972   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -3.1975   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.7942    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -6.1524    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -5.0094    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -4.8173    2.7336 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 15 39  1  0
 39 40  2  0
 36  3  1  0
 39 10  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 11 55  1  0
 14 56  1  0
 16 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  1
 29 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  6
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
M  END


  Mrv1652307042108043D          

 82 83  0  0  0  0            999 V2000
    4.0585   -3.6677    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -3.0274   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -2.3535    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2983   -0.8887    0.6022 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2244   -0.0433    1.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -0.2847    2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.4284    1.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9026    1.5577    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1714    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.0228    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.7479   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    2.1213   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.8433   -2.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.8437   -2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.1677   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    3.9254   -2.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    4.0764   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    5.3571   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.3102   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    3.8569   -2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1271   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.1349   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6992   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.4186   -1.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4245   -0.4252   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -0.1826    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2003    0.4268    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.2310    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    1.8008    3.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.5201    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.6160    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.2324    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -2.4839    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2873   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2228   -2.8960   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.9388    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8531   -4.3220    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -5.0667    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.7616   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.0506    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -2.9026    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -4.4132    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -4.1953   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -2.5356    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.8243    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.4786   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.4562    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6335    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.5008    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.1826    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.8851    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.1829    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.2955    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5426    3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.2347   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0988   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    4.5861   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    3.5197   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    3.4410   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    4.9722   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.8927   -4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.6706   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.5600   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.4578   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.4685   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.2808   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.0355   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.1611    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    2.5806    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.4437    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9080    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -1.4946    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.9326   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4292    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.2428   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.6936   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.0972   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -3.1975   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.7942    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -6.1524    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -5.0094    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -4.8173    2.7336 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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  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  1  0  0  0  0
 37 38  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36  3  1  0  0  0  0
 39 10  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
  3 44  1  1  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7 51  1  1  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
 11 55  1  0  0  0  0
 14 56  1  0  0  0  0
 16 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  1  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 26 68  1  1  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  6  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 35 78  1  0  0  0  0
 36 79  1  1  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 38 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022153

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11-,18-12-/t16-,19+,20+,24+,26-,27-,28-/m1/s1

> <INCHI_KEY>
PLTGBUPHJAKFMA-NGQCQBMNSA-N

> <FORMULA>
C30H42N2O8

> <MOLECULAR_WEIGHT>
558.672

> <EXACT_MASS>
558.29411632

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.66571168095687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,6Z,8R,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
3.3312631066666665

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.395138286468917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.812253903211108

> <JCHEM_PKA_STRONGEST_BASIC>
-3.22330115026837

> <JCHEM_POLAR_SURFACE_AREA>
143.25

> <JCHEM_REFRACTIVITY>
155.41449999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,6Z,8R,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 83  0  0  0  0  0  0  0  0999 V2000
    4.0585   -3.6677    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -3.0274   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -2.3535    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2983   -0.8887    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.0433    1.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -0.2847    2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.4284    1.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9026    1.5577    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1714    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.0228    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.7479   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    2.1213   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.8433   -2.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.8437   -2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.1677   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    3.9254   -2.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    4.0764   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    5.3571   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.3102   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    3.8569   -2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1271   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.1349   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6992   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.4186   -1.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4245   -0.4252   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -0.1826    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2003    0.4268    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.2310    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    1.8008    3.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.5201    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.6160    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.2324    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -2.4839    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2873   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2228   -2.8960   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.9388    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8531   -4.3220    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -5.0667    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.7616   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.0506    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -2.9026    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -4.4132    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -4.1953   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -2.5356    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.8243    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.4786   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.4562    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6335    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.5008    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.1826    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.8851    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.1829    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.2955    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5426    3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.2347   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0988   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    4.5861   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    3.5197   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    3.4410   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    4.9722   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.8927   -4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.6706   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.5600   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.4578   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.4685   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.2808   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.0355   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.1611    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    2.5806    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.4437    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9080    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -1.4946    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.9326   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4292    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.2428   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.6936   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.0972   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -3.1975   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.7942    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -6.1524    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -5.0094    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -4.8173    2.7336 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 15 39  1  0
 39 40  2  0
 36  3  1  0
 39 10  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 11 55  1  0
 14 56  1  0
 16 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  1
 29 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  6
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  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       4.059  -3.668   0.626  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.025  -3.027  -0.023  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.170  -2.353   0.840  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.298  -0.889   0.602  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.224  -0.043   1.834  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.033  -0.285   2.715  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.499   1.428   1.672  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.903   1.558   1.920  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.077   2.171   3.145  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.242   2.023   0.338  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.315   1.748  -0.450  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.423   2.121  -1.836  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.434   1.843  -2.548  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.295   2.844  -2.375  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.192   3.168  -1.655  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.293   3.925  -2.506  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.062   4.076  -2.703  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.418   5.357  -2.582  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.245   3.310  -3.004  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.628   3.857  -2.669  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.280   2.127  -3.597  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.305   1.135  -3.209  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.210   0.699  -1.953  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.460   0.419  -1.156  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.425  -0.425  -1.971  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.289  -0.183   0.176  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.200   0.427   1.137  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.839   1.231   2.155  0.00  0.00           C+0
HETATM   29  N   UNK     0      -3.816   1.801   3.025  0.00  0.00           N+0
HETATM   30  O   UNK     0      -1.665   1.520   2.388  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.553  -1.616   0.315  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.929  -2.232   0.339  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.565  -2.484   0.465  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.202  -2.287  -0.059  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.223  -2.896  -1.463  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.780  -2.939   0.844  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.853  -4.322   0.745  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.609  -5.067   1.832  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.111   2.762  -0.240  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.051   3.051   0.503  0.00  0.00           O+0
HETATM   41  H   UNK     0       4.664  -2.903   1.188  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.607  -4.413   1.337  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.678  -4.195  -0.152  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.599  -2.536   1.870  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.417  -0.824   0.304  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.817  -0.479  -0.288  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.092  -0.456   2.469  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.796   0.634   3.342  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.098  -0.501   2.188  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.202  -1.183   3.346  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.104   1.885   2.586  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.604   3.183   3.143  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.166   2.296   3.343  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.664   1.543   3.973  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.212   1.235  -0.053  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.421   3.099  -3.440  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.893   4.586  -3.198  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.855   3.520  -1.638  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.403   3.441  -3.330  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.622   4.972  -2.667  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.026   1.893  -4.413  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.616   0.671  -3.948  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.235   0.560  -1.525  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.893   1.458  -0.994  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.072  -1.468  -2.042  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.473  -0.281  -1.727  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.313  -0.036  -3.035  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.299   0.161   0.528  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.389   2.581   2.667  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.944   1.444   3.977  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.029  -2.908   1.228  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.737  -1.495   0.275  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.073  -2.933  -0.510  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.739  -3.429   1.003  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.070  -1.243  -0.188  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.017  -3.694  -1.542  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.605  -2.097  -2.136  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.752  -3.197  -1.841  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.426  -2.794   1.884  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.746  -6.152   1.533  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.451  -5.009   2.127  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.190  -4.817   2.734  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   36   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6    7   47                                             
CONECT    6    5   48   49   50                                             
CONECT    7    5    8   10   51                                             
CONECT    8    7    9                                                       
CONECT    9    8   52   53   54                                             
CONECT   10    7   11   39                                                  
CONECT   11   10   12   55                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   56                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   57                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19   58   59   60                                             
CONECT   21   19   22   61                                                  
CONECT   22   21   23   62                                                  
CONECT   23   22   24   63                                                  
CONECT   24   23   25   26   64                                             
CONECT   25   24   65   66   67                                             
CONECT   26   24   27   31   68                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   69   70                                                  
CONECT   30   28                                                            
CONECT   31   26   32   33                                                  
CONECT   32   31   71   72   73                                             
CONECT   33   31   34   74                                                  
CONECT   34   33   35   36   75                                             
CONECT   35   34   76   77   78                                             
CONECT   36   34   37    3   79                                             
CONECT   37   36   38                                                       
CONECT   38   37   80   81   82                                             
CONECT   39   15   40   10                                                  
CONECT   40   39                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    6                                                            
CONECT   51    7                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   14                                                            
CONECT   57   16                                                            
CONECT   58   20                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   38                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  166    0
END

RDKit          3D

82 83  0  0  0  0  0  0  0  0999 V2000
    4.0585   -3.6677    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -3.0274   -0.0233 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -2.3535    0.8395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2983   -0.8887    0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244   -0.0433    1.8343 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0333   -0.2847    2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993    1.4284    1.6720 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9026    1.5577    1.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    2.1714    3.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419    2.0228    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    1.7479   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229    2.1213   -1.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335    1.8433   -2.5476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    2.8437   -2.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921    3.1677   -1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    3.9254   -2.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616    4.0764   -2.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175    5.3571   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    3.3102   -3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    3.8569   -2.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    2.1271   -3.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    1.1349   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    0.6992   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599    0.4186   -1.1559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4245   -0.4252   -1.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -0.1826    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2003    0.4268    1.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8389    1.2310    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8158    1.8008    3.0252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653    1.5201    2.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -1.6160    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9286   -2.2324    0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -2.4839    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017   -2.2873   -0.0585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2228   -2.8960   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -2.9388    0.8438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8531   -4.3220    0.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -5.0667    1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.7616   -0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    3.0506    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -2.9026    1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -4.4132    1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -4.1953   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5990   -2.5356    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -0.8243    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170   -0.4786   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0919   -0.4562    2.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    0.6335    3.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.5008    2.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.1826    3.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.8851    2.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.1829    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.2955    3.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.5426    3.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2124    1.2347   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.0988   -3.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    4.5861   -3.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552    3.5197   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4026    3.4410   -3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218    4.9722   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.8927   -4.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    0.6706   -3.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2352    0.5600   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.4578   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -1.4685   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4731   -0.2808   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3132   -0.0355   -3.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2993    0.1611    0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3894    2.5806    2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.4437    3.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.9080    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7367   -1.4946    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.9326   -0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -3.4292    1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -1.2428   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.6936   -1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -2.0972   -2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -3.1975   -1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4258   -2.7942    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -6.1524    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510   -5.0094    2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -4.8173    2.7336 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
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 26 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 15 39  1  0
 39 40  2  0
 36  3  1  0
 39 10  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  3 44  1  1
  4 45  1  0
  4 46  1  0
  5 47  1  1
  6 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  1
  9 52  1  0
  9 53  1  0
  9 54  1  0
 11 55  1  0
 14 56  1  0
 16 57  1  0
 20 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 22 62  1  0
 23 63  1  0
 24 64  1  1
 25 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  1
 29 69  1  0
 29 70  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  6
 35 76  1  0
 35 77  1  0
 35 78  1  0
 36 79  1  1
 38 80  1  0
 38 81  1  0
 38 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂N₂O₈

Average Mass

558.6720 Da

Monoisotopic Mass

558.29412 Da

IUPAC Name

(4Z,6Z,8R,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

Traditional Name

(4Z,6Z,8R,9R,10Z,12S,13R,14S,16S,17R)-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H42N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11-,18-12-/t16-,19+,20+,24+,26-,27-,28-/m1/s1

InChI Key

PLTGBUPHJAKFMA-NGQCQBMNSA-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
Nocardia	NPAtlas	7380729
Nocardia sp. C-14919 (N-2001)	Bacteria	KNApSAcK

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	3	ALOGPS
logP	3.33	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	143.25 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	155.41 m³·mol⁻¹	ChemAxon
Polarizability	59.67 Å³	ChemAxon
Number of Rings	2	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

Not Available

References

General References

Tanida S, Hasegawa T, Higashide E: Macbecins I and II, new antitumor antibiotics. I. Producing organism, fermentation and antimicrobial activities. J Antibiot (Tokyo). 1980 Feb;33(2):199-204. doi: 10.7164/antibiotics.33.199. [PubMed:7380729 ]

Showing NP-Card for Macbecin (NP0022153)

MOL for NP0022153 (Macbecin)

3D MOL for NP0022153 (Macbecin)

3D SDF for NP0022153 (Macbecin)

3D-SDF for NP0022153 (Macbecin)

PDB for NP0022153 (Macbecin)

3D PDB for NP0022153 (Macbecin)

SMILES for NP0022153 (Macbecin)

INCHI for NP0022153 (Macbecin)

Structure for NP0022153 (Macbecin)

3D Structure for NP0022153 (Macbecin)