NP-MRD: Showing NP-Card for Symplostatin 3 (NP0003972)

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Record Information

Version

2.0

Created at

2020-12-09 01:30:11 UTC

Updated at

2021-07-15 16:47:53 UTC

NP-MRD ID

NP0003972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Symplostatin 3

Provided By

NPAtlas

Description

(2S)-2-{[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[(2S)-2-{[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy}-3-phenylpropanoic acid belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Symplostatin 3 is found in Symploca and Symploca sp.. Symplostatin 3 was first documented in 2002 (PMID: 11809057). Based on a literature review very few articles have been published on (2S)-2-{[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[(2S)-2-{[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy}-3-phenylpropanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117493D          

119120  0  0  0  0            999 V2000
   -0.7459    3.5863   -4.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    3.2244   -2.7852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7944    2.6857   -2.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8533    3.7050   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    1.8802   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9638    2.4768    0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5565    2.6894    0.1341 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2075    1.3757   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    0.3493    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    1.2292   -0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    2.2004   -1.1980 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0833    1.4743   -2.3243 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5879    0.0511   -2.1743 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1170   -0.0814   -0.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1112   -0.2791    0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5856   -0.1016    1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -1.2691    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    0.1141    0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2098   -0.2226    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.8374   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -0.5740   -1.9341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048   -2.1628   -0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839   -3.1707   -1.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1624   -3.6681   -0.5437 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1079   -2.5038   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -1.6815    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0875   -0.6014    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8759   -0.3554   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7549   -1.2152   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8913   -2.2771   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444   -4.2985   -1.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1904   -5.3570   -1.9376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856   -4.2455   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    3.3807    0.9989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8918    3.0017    2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    1.0369   -0.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.4368   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750    1.3786   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    2.5095    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    0.4055   -0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7503    0.4043    1.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -0.8879    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -1.9185    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019   -1.1549    2.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6660   -1.6055    3.7589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0027   -2.8501    3.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754   -1.9500    5.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7180   -2.2835    2.6213 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9077   -2.0891    3.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2222   -2.2096    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    0.8029   -1.2954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7000    2.1654   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.7191   -2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    3.3964   -4.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4908    2.9096   -4.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    4.6513   -4.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257    2.5482   -2.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2152    4.1925   -2.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    1.8930   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363    3.2365   -2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    4.3104   -1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    4.4321   -3.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    1.1288   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243    1.5499    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    3.4878   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    3.0047    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    3.0866   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0773    2.6465   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.9445   -3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520    1.6146   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -0.7271   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261    0.0425   -2.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3329   -0.9055   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -1.4766    0.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -1.8881    2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.0806    3.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -1.8752    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    1.1487   -0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -1.3022    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    0.1216    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    0.3910    1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1497   -2.7365   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741   -3.9659    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574   -4.5241   -1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011   -1.8644    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1557    0.0580    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5794    0.4908   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3774   -1.0262   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834   -2.9673   -2.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   -4.0468    0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5367    2.1099    2.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    3.8390    2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9372    2.8928    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459   -0.9535   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201   -0.6627   -1.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.6479   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7724   -0.6067   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9585    1.2277    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3237   -0.2948    3.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8785   -0.8504    3.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -3.4887    3.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8338   -3.3750    2.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2824   -2.4851    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -1.0626    5.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2421   -2.2290    5.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -2.8533    5.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6234   -1.3691    2.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4663   -3.0463    3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7125   -1.6825    4.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0184   -1.2006    0.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7663   -2.9862    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3344   -2.3032    1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9929    0.0744   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9360    2.2817    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6503    2.2585   -1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0020    2.9436   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5796    0.9831   -2.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2387    1.3608   -3.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7994   -0.3326   -3.0804 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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  6 34  1  0  0  0  0
 34 35  1  0  0  0  0
  5 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 14 10  1  0  0  0  0
 30 25  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  2 57  1  0  0  0  0
  2 58  1  0  0  0  0
  3 59  1  6  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  4 62  1  0  0  0  0
  5 63  1  6  0  0  0
  6 64  1  1  0  0  0
  7 65  1  0  0  0  0
  7 66  1  0  0  0  0
 11 67  1  0  0  0  0
 11 68  1  0  0  0  0
 12 69  1  0  0  0  0
 12 70  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 14 73  1  6  0  0  0
 15 74  1  1  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 17 77  1  0  0  0  0
 18 78  1  6  0  0  0
 19 79  1  0  0  0  0
 19 80  1  0  0  0  0
 19 81  1  0  0  0  0
 23 82  1  6  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 26 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 87  1  0  0  0  0
 29 88  1  0  0  0  0
 30 89  1  0  0  0  0
 33 90  1  0  0  0  0
 35 91  1  0  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 37 94  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 40 97  1  6  0  0  0
 41 98  1  0  0  0  0
 44 99  1  1  0  0  0
 45100  1  1  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
 47104  1  0  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
 49107  1  0  0  0  0
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 50112  1  0  0  0  0
 51113  1  6  0  0  0
 52114  1  0  0  0  0
 52115  1  0  0  0  0
 52116  1  0  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 53119  1  0  0  0  0
M  END

     RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   -0.7459    3.5863   -4.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    3.2244   -2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    2.6857   -2.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8533    3.7050   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    1.8802   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9638    2.4768    0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5565    2.6894    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3757   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    0.3493    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    1.2292   -0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    2.2004   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.4743   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.0511   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.0814   -0.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1112   -0.2791    0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012117493D          

119120  0  0  0  0            999 V2000
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 53119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003972

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H66N4O9/c1-13-26(6)35(43(10)38(47)33(24(2)3)41-37(46)34(25(4)5)42(8)9)30(51-11)23-32(45)44-21-17-20-29(44)36(52-12)27(7)40(50)53-31(39(48)49)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,46)(H,48,49)/t26-,27+,29-,30+,31-,33-,34-,35-,36+/m0/s1

> <INCHI_KEY>
PFMWLSLCVYOPSJ-SGUCCDCUSA-N

> <FORMULA>
C40H66N4O9

> <MOLECULAR_WEIGHT>
746.987

> <EXACT_MASS>
746.482979721

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.90623680517054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2R)-3-[(2S)-1-[(4S,5S)-4-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy}-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
2.089679299477119

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.69934278214065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5235507356707174

> <JCHEM_PKA_STRONGEST_BASIC>
8.031497641328624

> <JCHEM_POLAR_SURFACE_AREA>
155.02

> <JCHEM_REFRACTIVITY>
201.8495000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2R)-3-[(2S)-1-[(4S,5S)-4-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   -0.7459    3.5863   -4.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    3.2244   -2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5656    1.8802   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5565    2.6894    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3757   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    0.3493    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    1.2292   -0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    2.2004   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.4743   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.0511   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.0814   -0.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1112   -0.2791    0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5856   -0.1016    1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105   -1.2691    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5249    0.1141    0.1083 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2098   -0.2226    1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.8374   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8839   -3.1707   -1.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1624   -3.6681   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079   -2.5038   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028   -1.6815    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0875   -0.6014    0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8759   -0.3554   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7549   -1.2152   -1.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7033    1.0369   -0.7189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.4368   -0.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2135    2.5095    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0805    0.4055   -0.2456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7503    0.4043    1.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -0.8879    1.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -1.9185    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8019   -1.1549    2.8130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6660   -1.6055    3.7589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0027   -2.8501    3.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754   -1.9500    5.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7180   -2.2835    2.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9077   -2.0891    3.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2222   -2.2096    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1291    0.8029   -1.2954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7000    2.1654   -1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.7191   -2.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175    3.3964   -4.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.746   3.586  -4.251  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.532   3.224  -2.785  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.794   2.686  -2.181  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.853   3.705  -2.212  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.566   1.880  -0.946  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.964   2.477   0.232  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.557   2.689   0.134  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.208   1.376  -0.034  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.572   0.349   0.379  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.463   1.229  -0.620  0.00  0.00           N+0
HETATM   11  C   UNK     0       3.342   2.200  -1.198  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.083   1.474  -2.324  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.588   0.051  -2.174  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.117  -0.081  -0.768  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.111  -0.279   0.303  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.586  -0.102   1.575  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.311  -1.269   2.221  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.525   0.114   0.108  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.210  -0.223   1.476  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.210  -0.837  -0.829  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.691  -0.574  -1.934  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.305  -2.163  -0.401  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.884  -3.171  -1.190  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.162  -3.668  -0.544  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.108  -2.504  -0.488  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.203  -1.682   0.576  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.088  -0.601   0.545  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.876  -0.355  -0.568  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.755  -1.215  -1.638  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.891  -2.277  -1.617  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.944  -4.298  -1.296  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.190  -5.357  -1.938  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.686  -4.245  -0.665  0.00  0.00           O+0
HETATM   34  O   UNK     0      -1.613   3.381   0.999  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.892   3.002   2.277  0.00  0.00           C+0
HETATM   36  N   UNK     0      -2.703   1.037  -0.719  0.00  0.00           N+0
HETATM   37  C   UNK     0      -2.545  -0.437  -0.981  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.975   1.379  -0.232  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.213   2.510   0.223  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.080   0.406  -0.246  0.00  0.00           C+0
HETATM   41  N   UNK     0      -5.750   0.404   1.058  0.00  0.00           N+0
HETATM   42  C   UNK     0      -6.121  -0.888   1.533  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.858  -1.919   0.814  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.802  -1.155   2.813  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.666  -1.605   3.759  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.003  -2.850   3.138  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.175  -1.950   5.139  0.00  0.00           C+0
HETATM   48  N   UNK     0      -7.718  -2.284   2.621  0.00  0.00           N+0
HETATM   49  C   UNK     0      -8.908  -2.089   3.456  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.222  -2.210   1.260  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.129   0.803  -1.295  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.700   2.165  -1.001  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.651   0.719  -2.696  0.00  0.00           C+0
HETATM   54  H   UNK     0       0.218   3.396  -4.768  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.491   2.910  -4.721  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.967   4.651  -4.344  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.326   2.548  -2.725  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.215   4.192  -2.324  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.133   1.893  -2.946  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.836   3.236  -2.379  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.942   4.310  -1.285  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.733   4.432  -3.083  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.748   1.129  -1.325  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.924   1.550   0.982  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.878   3.488  -0.488  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.835   3.005   1.195  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.777   3.087  -1.613  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.077   2.647  -0.522  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.732   1.944  -3.282  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.152   1.615  -2.289  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.184  -0.727  -2.594  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.626   0.043  -2.803  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.333  -0.906  -0.771  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.202  -1.477   0.294  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.211  -1.888   2.325  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.837  -1.081   3.222  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.577  -1.875   1.633  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.773   1.149  -0.049  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.338  -1.302   1.516  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.459   0.122   2.236  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.095   0.391   1.613  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.150  -2.736  -2.204  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.874  -3.966   0.488  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.557  -4.524  -1.107  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.601  -1.864   1.470  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.156   0.058   1.405  0.00  0.00           H+0
HETATM   87  H   UNK     0      11.579   0.491  -0.613  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.377  -1.026  -2.525  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.783  -2.967  -2.464  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.652  -4.047   0.349  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.537   2.110   2.390  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.443   3.839   2.784  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.937   2.893   2.849  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.846  -0.954  -0.066  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.220  -0.663  -1.810  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.474  -0.648  -1.239  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.772  -0.607  -0.542  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.958   1.228   1.619  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.324  -0.295   3.225  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.878  -0.850   3.863  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.524  -3.489   3.902  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.834  -3.375   2.602  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.282  -2.485   2.414  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.649  -1.063   5.575  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.242  -2.229   5.719  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.814  -2.853   5.168  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.623  -1.369   2.952  0.00  0.00           H+0
HETATM  108  H   UNK     0      -9.466  -3.046   3.467  0.00  0.00           H+0
HETATM  109  H   UNK     0      -8.713  -1.683   4.439  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.018  -1.201   0.849  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.766  -2.986   0.588  0.00  0.00           H+0
HETATM  112  H   UNK     0      -9.334  -2.303   1.240  0.00  0.00           H+0
HETATM  113  H   UNK     0      -6.993   0.074  -1.215  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.936   2.282   0.079  0.00  0.00           H+0
HETATM  115  H   UNK     0      -7.650   2.259  -1.613  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.002   2.944  -1.388  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.580   0.983  -2.789  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.239   1.361  -3.399  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.799  -0.333  -3.080  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4    5   59                                             
CONECT    4    3   60   61   62                                             
CONECT    5    3    6   36   63                                             
CONECT    6    5    7   34   64                                             
CONECT    7    6    8   65   66                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   69   70                                             
CONECT   13   12   14   71   72                                             
CONECT   14   13   15   10   73                                             
CONECT   15   14   16   18   74                                             
CONECT   16   15   17                                                       
CONECT   17   16   75   76   77                                             
CONECT   18   15   19   20   78                                             
CONECT   19   18   79   80   81                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31   82                                             
CONECT   24   23   25   83   84                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27   85                                                  
CONECT   27   26   28   86                                                  
CONECT   28   27   29   87                                                  
CONECT   29   28   30   88                                                  
CONECT   30   29   25   89                                                  
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   90                                                       
CONECT   34    6   35                                                       
CONECT   35   34   91   92   93                                             
CONECT   36    5   37   38                                                  
CONECT   37   36   94   95   96                                             
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51   97                                             
CONECT   41   40   42   98                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   48   99                                             
CONECT   45   44   46   47  100                                             
CONECT   46   45  101  102  103                                             
CONECT   47   45  104  105  106                                             
CONECT   48   44   49   50                                                  
CONECT   49   48  107  108  109                                             
CONECT   50   48  110  111  112                                             
CONECT   51   40   52   53  113                                             
CONECT   52   51  114  115  116                                             
CONECT   53   51  117  118  119                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   13                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   47                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   50                                                            
CONECT  111   50                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  240    0
END

RDKit          3D

119120  0  0  0  0  0  0  0  0999 V2000
   -0.7459    3.5863   -4.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320    3.2244   -2.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944    2.6857   -2.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8533    3.7050   -2.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656    1.8802   -0.9458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9638    2.4768    0.2322 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5565    2.6894    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    1.3757   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    0.3493    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    1.2292   -0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3421    2.2004   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833    1.4743   -2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.0511   -2.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170   -0.0814   -0.7680 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1112   -0.2791    0.3025 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5856   -0.1016    1.5755 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52116  1  0
 53117  1  0
 53118  1  0
 53119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[(2S)-2-{[(2S)-2-(dimethylamino)-1-hydroxy-3-methylbutylidene]amino}-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy}-3-phenylpropanoate	Generator

Chemical Formula

C₄₀H₆₆N₄O₉

Average Mass

746.9870 Da

Monoisotopic Mass

746.48298 Da

IUPAC Name

(2S)-2-{[(2R)-3-[(2S)-1-[(4S,5S)-4-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy}-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)O[C@@H](CC1=CC=CC=C1)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

InChI Identifier

InChI=1S/C40H66N4O9/c1-13-26(6)35(43(10)38(47)33(24(2)3)41-37(46)34(25(4)5)42(8)9)30(51-11)23-32(45)44-21-17-20-29(44)36(52-12)27(7)40(50)53-31(39(48)49)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,46)(H,48,49)/t26-,27+,29-,30+,31-,33-,34-,35-,36+/m0/s1

InChI Key

PFMWLSLCVYOPSJ-SGUCCDCUSA-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
Symploca	NPAtlas	11809057
Symploca sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Oxazinane
Pyrrolidone
2-pyrrolidone
Alpha-branched alpha,beta-unsaturated-ketone
Morpholine
Pyrrolidine
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Acryloyl-group
Enone
Lactam
Secondary carboxylic acid amide
Ketone
Carboxylic acid ester
Carboxamide group
Alkanolamine
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Aldehyde
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
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	3.71	ALOGPS
logP	2.09	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	155.02 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	201.85 m³·mol⁻¹	ChemAxon
Polarizability	82.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010157

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8660601

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Luesch H, Yoshida WY, Moore RE, Paul VJ, Mooberry SL, Corbett TH: Symplostatin 3, a new dolastatin 10 analogue from the marine cyanobacterium Symploca sp. VP452. J Nat Prod. 2002 Jan;65(1):16-20. doi: 10.1021/np010317s. [PubMed:11809057 ]

Showing NP-Card for Symplostatin 3 (NP0003972)

MOL for NP0003972 (Symplostatin 3)

3D MOL for NP0003972 (Symplostatin 3)

3D SDF for NP0003972 (Symplostatin 3)

3D-SDF for NP0003972 (Symplostatin 3)

PDB for NP0003972 (Symplostatin 3)

3D PDB for NP0003972 (Symplostatin 3)

SMILES for NP0003972 (Symplostatin 3)

INCHI for NP0003972 (Symplostatin 3)

Structure for NP0003972 (Symplostatin 3)

3D Structure for NP0003972 (Symplostatin 3)