NP-MRD: Showing NP-Card for pamamycin 621 A (NP0038718)

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Record Information

Version

1.0

Created at

2021-06-20 21:19:55 UTC

Updated at

2021-06-30 00:11:39 UTC

NP-MRD ID

NP0038718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pamamycin 621 A

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1⁷,¹⁰]Icosane-3,12-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. It was first documented in 2009 (Ren, G.-B., et al.). Based on a literature review very few articles have been published on (1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1⁷,¹⁰]Icosane-3,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123193D          

107110  0  0  0  0            999 V2000
    1.4547   -2.3105    7.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -1.1240    8.2507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4120   -0.6652    7.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2272   -0.1585    5.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -1.3029    5.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -1.1307    4.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.1408    4.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -2.3674    3.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6964   -3.3538    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -1.9728    1.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112   -3.1489    1.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7062   -2.5277   -0.2906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7210   -1.3608   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3508   -1.2776    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.5084   -1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5011   -2.5528   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.1638   -1.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5605    0.8927   -2.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2990    2.1470   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.3530   -3.4710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2003   -0.1269   -4.5399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2760    0.9379   -5.6087 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7134    1.4095   -5.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9314    2.8121   -6.0546 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3611    3.3741   -5.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241    2.5197   -6.5758 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8602    3.0193   -6.3724 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8688    2.0872   -7.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    4.8065   -6.1980 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.0260    5.1567   -7.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    5.6920   -5.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    1.3859   -4.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122    0.4532   -0.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240    0.4870    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -0.0093   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0824    1.2455    1.5491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8311    2.5493    1.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.3749    2.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1253   -0.9746    2.8248 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3362   -1.1842    4.3003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1635    0.2197    4.8548 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8084    1.0565    3.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.7434    5.0451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7535    2.1641    5.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -3.1326    7.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768   -2.0295    7.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -2.6792    8.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461   -1.3965    9.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2868    8.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.1339    7.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -1.4990    6.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    0.4064    6.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8026   -2.8032    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -2.9520    4.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -4.3072    3.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996   -3.5685    5.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.3032    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6716   -3.6071    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353   -3.9221    1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -2.1373   -0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -3.2497   -1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.4417   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145   -1.8956   -2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -2.2754    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0201   -3.5316   -0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540   -2.6738   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -0.3881   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    1.2503   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093    1.9025   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545    2.9043   -2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004    2.6148   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.4560   -3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -1.0803   -4.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -0.2959   -4.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.5622   -6.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    1.7455   -5.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751    0.6814   -5.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    2.7947   -7.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.4864   -5.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    3.2833   -4.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    1.4895   -6.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.4719   -7.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9828    4.0205   -6.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    3.0908   -5.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8857    2.4616   -6.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8096    1.0814   -6.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6923    2.0136   -8.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    5.0775   -7.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865    4.5305   -8.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3056    6.1889   -7.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    5.4819   -4.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653    6.7364   -5.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    5.6087   -5.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    1.5160    1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    3.1413    0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    2.3586    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989    3.1587    2.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.2186    2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.7705    2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0539   -0.9346    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6907   -1.9490    4.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3717   -1.5105    4.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7204    0.3253    5.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    0.8542    4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.8482    4.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    2.1830    6.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    2.5652    5.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 23 24  1  0  0  0  0
 41 43  1  0  0  0  0
 24 25  1  0  0  0  0
 10  8  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 13 15  1  0  0  0  0
 27 28  1  0  0  0  0
 38 36  1  0  0  0  0
 17 33  1  0  0  0  0
  8  6  1  0  0  0  0
 33 34  1  0  0  0  0
 11 12  1  0  0  0  0
  5  4  1  0  0  0  0
 43  4  1  0  0  0  0
 36 34  1  0  0  0  0
 15 17  1  0  0  0  0
 34 35  2  0  0  0  0
 39 38  1  0  0  0  0
  4  3  1  0  0  0  0
  6  7  2  0  0  0  0
  3  2  1  0  0  0  0
 38 42  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
  8  9  1  0  0  0  0
 42 41  1  0  0  0  0
 10 57  1  1  0  0  0
 17 18  1  0  0  0  0
 13 62  1  6  0  0  0
 41 40  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 32  1  0  0  0  0
 25 29  1  0  0  0  0
 40 39  1  0  0  0  0
 29 30  1  0  0  0  0
 12 13  1  0  0  0  0
 29 31  1  0  0  0  0
 13 14  1  0  0  0  0
 23 77  1  6  0  0  0
 14 10  1  0  0  0  0
 20 72  1  1  0  0  0
 32 23  1  0  0  0  0
 41103  1  1  0  0  0
 23 22  1  0  0  0  0
 38 98  1  6  0  0  0
 22 21  1  0  0  0  0
 36 37  1  0  0  0  0
 21 20  1  0  0  0  0
 43 44  1  0  0  0  0
 40101  1  0  0  0  0
 40102  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 43104  1  6  0  0  0
 36 94  1  1  0  0  0
 11 58  1  0  0  0  0
 11 59  1  0  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
  8 53  1  6  0  0  0
 15 63  1  6  0  0  0
 17 67  1  6  0  0  0
 18 68  1  1  0  0  0
 22 75  1  0  0  0  0
 22 76  1  0  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 24 78  1  0  0  0  0
 24 79  1  0  0  0  0
 25 80  1  1  0  0  0
 26 81  1  0  0  0  0
 26 82  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 28 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
  4 52  1  1  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 16 64  1  0  0  0  0
 16 65  1  0  0  0  0
 16 66  1  0  0  0  0
 19 69  1  0  0  0  0
 19 70  1  0  0  0  0
 19 71  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 30 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 31 93  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
M  END

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    1.4547   -2.3105    7.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -1.1240    8.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -0.6652    7.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.1585    5.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -1.3029    5.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -1.1307    4.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.1408    4.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -2.3674    3.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6964   -3.3538    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -1.9728    1.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112   -3.1489    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -2.5277   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -1.3608   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3508   -1.2776    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.5084   -1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5011   -2.5528   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.1638   -1.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5605    0.8927   -2.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2990    2.1470   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.3530   -3.4710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2003   -0.1269   -4.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    0.9379   -5.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    1.4095   -5.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9314    2.8121   -6.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    3.3741   -5.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241    2.5197   -6.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    3.0193   -6.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    2.0872   -7.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    4.8065   -6.1980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    5.1567   -7.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9166    5.6920   -5.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202123193D          

107110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H63NO7/c1-10-12-26(37(8)9)20-27-14-15-30(40-27)22(4)34-23(5)31-17-19-32(42-31)24(6)35(38)43-28(13-11-2)21(3)29-16-18-33(41-29)25(7)36(39)44-34/h21-34H,10-20H2,1-9H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-/m0/s1

> <INCHI_KEY>
MMFMMXXZYTWNGM-XLNDOJKZSA-N

> <FORMULA>
C36H63NO7

> <MOLECULAR_WEIGHT>
621.9

> <EXACT_MASS>
621.460453373

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
72.91314769487269

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione

> <ALOGPS_LOGP>
5.92

> <JCHEM_LOGP>
6.766374448666667

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.00091040414133

> <JCHEM_POLAR_SURFACE_AREA>
83.53000000000002

> <JCHEM_REFRACTIVITY>
171.5176

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6R,7S,10R,11R,14R,15R,16S)-5-[(1R)-1-[(2R,5S)-5-[(2R)-2-(dimethylamino)pentyl]oxolan-2-yl]ethyl]-2,6,11,15-tetramethyl-14-propyl-4,13,19,20-tetraoxatricyclo[14.2.1.1^{7,10}]icosane-3,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
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   -2.7204    0.3253    5.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    0.8542    4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989    2.8482    4.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2412    2.1830    6.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590    2.5652    5.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 23 24  1  0
 41 43  1  0
 24 25  1  0
 10  8  1  0
 25 26  1  0
 26 27  1  0
 13 15  1  0
 27 28  1  0
 38 36  1  0
 17 33  1  0
  8  6  1  0
 33 34  1  0
 11 12  1  0
  5  4  1  0
 43  4  1  0
 36 34  1  0
 15 17  1  0
 34 35  2  0
 39 38  1  0
  4  3  1  0
  6  7  2  0
  3  2  1  0
 38 42  1  0
  2  1  1  0
  6  5  1  0
  8  9  1  0
 42 41  1  0
 10 57  1  1
 17 18  1  0
 13 62  1  6
 41 40  1  0
 15 16  1  0
 18 20  1  0
 18 19  1  0
 20 32  1  0
 25 29  1  0
 40 39  1  0
 29 30  1  0
 12 13  1  0
 29 31  1  0
 13 14  1  0
 23 77  1  6
 14 10  1  0
 20 72  1  1
 32 23  1  0
 41103  1  1
 23 22  1  0
 38 98  1  6
 22 21  1  0
 36 37  1  0
 21 20  1  0
 43 44  1  0
 40101  1  0
 40102  1  0
 39 99  1  0
 39100  1  0
 43104  1  6
 36 94  1  1
 11 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
  8 53  1  6
 15 63  1  6
 17 67  1  6
 18 68  1  1
 22 75  1  0
 22 76  1  0
 21 73  1  0
 21 74  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  1
 26 81  1  0
 26 82  1  0
 27 83  1  0
 27 84  1  0
 28 85  1  0
 28 86  1  0
 28 87  1  0
  4 52  1  1
  3 50  1  0
  3 51  1  0
  2 48  1  0
  2 49  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 31 92  1  0
 31 93  1  0
 37 95  1  0
 37 96  1  0
 37 97  1  0
 44105  1  0
 44106  1  0
 44107  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.455  -2.311   7.838  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.601  -1.124   8.251  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.412  -0.665   7.193  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.227  -0.159   5.887  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.599  -1.303   5.084  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.641  -1.131   4.217  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.358  -0.141   4.174  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.801  -2.367   3.352  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.696  -3.354   4.096  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.355  -1.973   1.979  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.711  -3.149   1.086  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.706  -2.528  -0.291  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.721  -1.361  -0.178  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.351  -1.278   1.213  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.482  -1.508  -1.092  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.501  -2.553  -0.541  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.257  -0.164  -1.362  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.561   0.893  -2.164  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.299   2.147  -2.417  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.180   0.353  -3.471  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.200  -0.127  -4.540  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.276   0.938  -5.609  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.713   1.410  -5.485  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.931   2.812  -6.055  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.361   3.374  -5.836  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.424   2.520  -6.576  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.860   3.019  -6.372  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.869   2.087  -7.027  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.504   4.806  -6.198  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.026   5.157  -7.533  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.917   5.692  -5.193  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.986   1.386  -4.077  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.612   0.453  -0.105  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.924   0.487   0.251  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.845  -0.009  -0.382  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.082   1.246   1.549  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.831   2.549   1.282  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.795   0.375   2.586  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.125  -0.975   2.825  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.336  -1.184   4.300  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.163   0.220   4.855  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.808   1.056   3.865  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.713   0.743   5.045  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.754   2.164   5.635  0.00  0.00           C+0
HETATM   45  H   UNK     0       0.838  -3.133   7.463  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.177  -2.030   7.067  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.025  -2.679   8.697  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.046  -1.397   9.157  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.254  -0.287   8.525  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.006   0.134   7.651  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.093  -1.499   6.986  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.131   0.406   6.148  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.803  -2.803   3.211  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.708  -2.952   4.224  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.770  -4.307   3.564  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.300  -3.568   5.094  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.220  -1.303   2.077  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.672  -3.607   1.338  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.935  -3.922   1.136  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.704  -2.137  -0.528  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.457  -3.250  -1.074  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.262  -0.442  -0.426  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.815  -1.896  -2.062  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.891  -2.275   0.441  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.020  -3.532  -0.447  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.354  -2.674  -1.218  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.161  -0.388  -1.942  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.386   1.250  -1.533  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.209   1.903  -2.974  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.255   2.904  -2.982  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.600   2.615  -1.474  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.878  -0.456  -3.229  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.556  -1.080  -4.950  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.818  -0.296  -4.183  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.037   0.562  -6.608  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.426   1.746  -5.372  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.375   0.681  -5.967  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.688   2.795  -7.124  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.215   3.486  -5.570  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.602   3.283  -4.768  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.378   1.490  -6.205  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.200   2.472  -7.648  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.983   4.021  -6.800  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.080   3.091  -5.301  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.886   2.462  -6.874  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.810   1.081  -6.599  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.692   2.014  -8.105  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.937   5.077  -7.625  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.486   4.531  -8.303  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.306   6.189  -7.774  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.328   5.482  -4.199  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.165   6.736  -5.413  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.826   5.609  -5.141  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.090   1.516   1.931  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.318   3.141   0.516  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.848   2.359   0.922  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.899   3.159   2.189  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.843   0.219   2.303  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.564  -1.771   2.216  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.054  -0.935   2.604  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.691  -1.949   4.731  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.372  -1.510   4.464  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.720   0.325   5.793  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.265   0.854   4.050  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.299   2.848   4.976  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.241   2.183   6.614  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.259   2.565   5.752  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    4    2   50   51                                             
CONECT    4    5   43    3   52                                             
CONECT    5    4    6                                                       
CONECT    6    8    7    5                                                  
CONECT    7    6                                                            
CONECT    8   10    6    9   53                                             
CONECT    9    8   54   55   56                                             
CONECT   10   11    8   57   14                                             
CONECT   11   10   12   58   59                                             
CONECT   12   11   13   60   61                                             
CONECT   13   15   62   12   14                                             
CONECT   14   13   10                                                       
CONECT   15   13   17   16   63                                             
CONECT   16   15   64   65   66                                             
CONECT   17   33   15   18   67                                             
CONECT   18   17   20   19   68                                             
CONECT   19   18   69   70   71                                             
CONECT   20   18   32   72   21                                             
CONECT   21   22   20   73   74                                             
CONECT   22   23   21   75   76                                             
CONECT   23   24   77   32   22                                             
CONECT   24   23   25   78   79                                             
CONECT   25   24   26   29   80                                             
CONECT   26   25   27   81   82                                             
CONECT   27   26   28   83   84                                             
CONECT   28   27   85   86   87                                             
CONECT   29   25   30   31                                                  
CONECT   30   29   88   89   90                                             
CONECT   31   29   91   92   93                                             
CONECT   32   20   23                                                       
CONECT   33   17   34                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34                                                            
CONECT   36   38   34   37   94                                             
CONECT   37   36   95   96   97                                             
CONECT   38   36   39   42   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   41   39  101  102                                             
CONECT   41   43   42   40  103                                             
CONECT   42   38   41                                                       
CONECT   43   41    4   44  104                                             
CONECT   44   43  105  106  107                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   13                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   31                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  220    0
END

RDKit          3D

107110  0  0  0  0  0  0  0  0999 V2000
    1.4547   -2.3105    7.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6012   -1.1240    8.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120   -0.6652    7.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -0.1585    5.8868 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5985   -1.3029    5.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413   -1.1307    4.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3581   -0.1408    4.1740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005   -2.3674    3.3522 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6964   -3.3538    4.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3553   -1.9728    1.9788 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7112   -3.1489    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062   -2.5277   -0.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -1.3608   -0.1783 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3508   -1.2776    1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4819   -1.5084   -1.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5011   -2.5528   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.1638   -1.3624 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5605    0.8927   -2.1639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2990    2.1470   -2.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.3530   -3.4710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2003   -0.1269   -4.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    0.9379   -5.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    1.4095   -5.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9314    2.8121   -6.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    3.3741   -5.8360 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4241    2.5197   -6.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8602    3.0193   -6.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₃NO₇

Average Mass

621.9000 Da

Monoisotopic Mass

621.46045 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])N(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])C1([H])[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]2([H])O[C@@]([H])(C([H])([H])C2([H])[H])[C@@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H63NO7/c1-10-12-26(37(8)9)20-27-14-15-30(40-27)22(4)34-23(5)31-17-19-32(42-31)24(6)35(38)43-28(13-11-2)21(3)29-16-18-33(41-29)25(7)36(39)44-34/h21-34H,10-20H2,1-9H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,30+,31-,32+,33+,34-/m0/s1

InChI Key

MMFMMXXZYTWNGM-XLNDOJKZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

synthesis

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Dicarboxylic acid or derivatives
Oxolane
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxide
Amine
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.92	ALOGPS
logP	6.77	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	171.52 m³·mol⁻¹	ChemAxon
Polarizability	72.91 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9619820

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11444958

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ren, G.-B., et al. (2009). Ren, G.-B., et al, Org. Lett. 11, 5638 (2009). Org. Lett..

Showing NP-Card for pamamycin 621 A (NP0038718)

MOL for NP0038718 (pamamycin 621 A)

3D MOL for NP0038718 (pamamycin 621 A)

3D SDF for NP0038718 (pamamycin 621 A)

3D-SDF for NP0038718 (pamamycin 621 A)

PDB for NP0038718 (pamamycin 621 A)

3D PDB for NP0038718 (pamamycin 621 A)

SMILES for NP0038718 (pamamycin 621 A)

INCHI for NP0038718 (pamamycin 621 A)

Structure for NP0038718 (pamamycin 621 A)

3D Structure for NP0038718 (pamamycin 621 A)