NP-MRD: Showing NP-Card for Fijiolide A (NP0009221)

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Record Information

Version

2.0

Created at

2020-12-09 06:38:23 UTC

Updated at

2021-07-15 17:02:38 UTC

NP-MRD ID

NP0009221

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fijiolide A

Provided By

NPAtlas

Description

Fijiolide A is found in Nocardiopsis sp. CNS-653. Fijiolide A was first documented in 2010 (PMID: 20481500). Based on a literature review very few articles have been published on N-[(3R,4R,14R,19S)-22,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-14,23-dihydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1⁹,¹³.0³,¹⁰.0⁴,⁸]Pentacosa-1(22),5,7,9,11,13(25),20,23-octaen-19-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120313D          

 86 91  0  0  0  0            999 V2000
    8.6450    1.7340   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623    0.4239   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -0.5779   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    0.3103   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -0.9121    0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7918   -0.6231    1.8385 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7727    0.8200    2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    1.3338    2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.4603    2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.1032    1.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320    2.0340    1.8352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2878    1.5655    3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.3094    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.7947   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.0639   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.0806   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.5537   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.1373    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.8154    2.4479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.7648   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.8582    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -3.5392   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.8087   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.6505   -1.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0800   -0.4798   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -0.5558   -0.6553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2773   -0.5129   -1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.3833   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5681   -0.5527   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6540   -1.4715    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    0.9685   -0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3573    0.8292    1.1063 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0524    1.6451    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.0213    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.5735    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1067    2.6181    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.6250    0.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8928    0.2526    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -1.2005   -2.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0580   -2.1298   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8612   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9290   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -0.0969   -3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.6371   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.2946   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.2554    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -2.5221   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.0024    0.0894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6294    1.5820   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    2.2627   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498    2.3890    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9829    3.1783    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.7333    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    3.0962    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    2.0941    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    2.7657   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    1.6491   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -3.1976    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.4642   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -3.1200   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -1.4727   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -1.4344   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    0.3492   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623   -0.8903   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -1.4696    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -2.4845   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -1.4109    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    1.6081   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    2.7432    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482    1.4198    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.4359    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056    1.2794   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    0.1883    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    1.9296    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.0455   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    3.2659    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6986   -0.7239    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.0110   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.5472   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1490   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -2.9821    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
    8.6450    1.7340   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623    0.4239   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -0.5779   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    0.3103   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -0.9121    0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7918   -0.6231    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    0.8200    2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    1.3338    2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.4603    2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.1032    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.0340    1.8352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2878    1.5655    3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.3094    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.7947   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.0639   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0648   -2.8582    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0198   -2.8087   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.6505   -1.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.2773   -0.5129   -1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.3833   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1189   -0.0969   -3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9438    3.0962    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    2.0941    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2584    1.6491   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -3.1976    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.4642   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -3.1200   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -1.4727   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -1.4344   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    0.3492   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623   -0.8903   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -1.4696    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -2.4845   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -1.4109    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    1.6081   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    2.7432    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482    1.4198    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.4359    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056    1.2794   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    0.1883    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    1.9296    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.0455   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    3.2659    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.2433    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.7239    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.0110   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.5472   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1490   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -2.9821    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  1
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 24 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 45  5  1  0
 18 13  1  0
 24 20  1  0
 37 26  1  0
 47 41  1  0
 39 16  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  1
  6 54  1  0
  6 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  1
 12 59  1  0
 14 60  1  0
 15 61  1  0
 21 62  1  0
 22 63  1  0
 23 64  1  0
 26 65  1  1
 29 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 31 72  1  6
 33 73  1  0
 33 74  1  0
 33 75  1  0
 34 76  1  0
 34 77  1  0
 34 78  1  0
 35 79  1  6
 36 80  1  0
 37 81  1  6
 38 82  1  0
 39 83  1  6
 43 84  1  0
 44 85  1  0
 46 86  1  0
M  END


  Mrv1652307012120313D          

 86 91  0  0  0  0            999 V2000
    8.6450    1.7340   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623    0.4239   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -0.5779   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    0.3103   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -0.9121    0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7918   -0.6231    1.8385 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7727    0.8200    2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    1.3338    2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.4603    2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.1032    1.4934 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2320    2.0340    1.8352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2878    1.5655    3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.3094    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.7947   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.0639   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.0806   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.5537   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.1373    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.8154    2.4479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.7648   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.8582    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -3.5392   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.8087   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2284   -1.6505   -1.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0800   -0.4798   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -0.5558   -0.6553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2773   -0.5129   -1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.3833   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5681   -0.5527   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6540   -1.4715    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    0.9685   -0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3573    0.8292    1.1063 N   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0524    1.6451    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.0213    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.5735    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1067    2.6181    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.6250    0.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8928    0.2526    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -1.2005   -2.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0580   -2.1298   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8612   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9290   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -0.0969   -3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.6371   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.2946   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.2554    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -2.5221   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.0024    0.0894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6294    1.5820   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    2.2627   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8498    2.3890    0.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0920    1.1778   -0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -1.7360    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.1097    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -1.1800    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.1783    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.7333    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    3.0962    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    2.0941    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    2.7657   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    1.6491   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -3.1976    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.4642   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -3.1200   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -1.4727   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -1.4344   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    0.3492   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623   -0.8903   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -1.4696    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -2.4845   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -1.4109    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    1.6081   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    2.7432    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482    1.4198    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.4359    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056    1.2794   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    0.1883    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    1.9296    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.0455   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    3.2659    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.2433    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.7239    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.0110   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.5472   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1490   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -2.9821    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 45  5  1  0  0  0  0
 18 13  1  0  0  0  0
 24 20  1  0  0  0  0
 37 26  1  0  0  0  0
 47 41  1  0  0  0  0
 39 16  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  1  0  0  0
  6 54  1  0  0  0  0
  6 55  1  0  0  0  0
 10 56  1  0  0  0  0
 10 57  1  0  0  0  0
 11 58  1  1  0  0  0
 12 59  1  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 26 65  1  1  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  6  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 35 79  1  6  0  0  0
 36 80  1  0  0  0  0
 37 81  1  6  0  0  0
 38 82  1  0  0  0  0
 39 83  1  6  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
 46 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2O[C@]3([H])C4=C([H])C([H])=C(C(Cl)=C4C4=C([H])C([H])=C([H])[C@]34O[C@]3([H])OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(N([H])C(=O)C([H])([H])[H])C(C([H])=C2Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H38Cl2N2O10/c1-15(39)37-21-13-24(42)45-14-23(41)17-8-9-18-25(26(17)36)19-7-6-10-34(19,31(18)46-29-20(35)11-16(21)12-22(29)40)48-32-28(44)27(43)30(38(4)5)33(2,3)47-32/h6-12,21,23,27-28,30-32,40-41,43-44H,13-14H2,1-5H3,(H,37,39)/t21-,23-,27-,28+,30-,31+,32-,34+/m0/s1

> <INCHI_KEY>
UOSXSYLUJCWXEX-POTPYSIGSA-N

> <FORMULA>
C34H38Cl2N2O10

> <MOLECULAR_WEIGHT>
705.58

> <EXACT_MASS>
704.1903508

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
68.98032905576703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,4R,14R,19S)-23,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-14,22-dihydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-yl]acetamide

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.1128320963843628

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.254661329811244

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.220913401335208

> <JCHEM_PKA_STRONGEST_BASIC>
8.427028062863643

> <JCHEM_POLAR_SURFACE_AREA>
167.25

> <JCHEM_REFRACTIVITY>
176.12599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R,4R,14R,19S)-23,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-14,22-dihydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 86 91  0  0  0  0  0  0  0  0999 V2000
    8.6450    1.7340   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623    0.4239   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8319   -0.5779   -0.3174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7043    0.3103   -0.0177 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0242   -0.9121    0.3636 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7918   -0.6231    1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7727    0.8200    2.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    1.3338    2.3220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.4603    2.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    2.1032    1.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.0340    1.8352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2878    1.5655    3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.3094    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775    1.7947   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    1.0639   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.0806   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.5537   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    0.1373    0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.8154    2.4479 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -1.7648   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -2.8582    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9470   -3.5392   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.8087   -1.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0800   -0.4798   -1.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -0.5558   -0.6553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2773   -0.5129   -1.4316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4276   -0.3833   -0.7123 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5681   -0.5527   -1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6540   -1.4715    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    0.9685   -0.0408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3573    0.8292    1.1063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0524    1.6451    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7787    1.0213    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    1.5735    0.0642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1067    2.6181    0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    0.6250    0.2868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8928    0.2526    1.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0653   -1.2005   -2.3193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0580   -2.1298   -2.4409 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.8612   -1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1934   -0.9290   -2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189   -0.0969   -3.4375 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4240   -0.6371   -1.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.2946   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -2.2554    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -2.5221   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308   -4.0024    0.0894 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6294    1.5820   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9702    2.2627   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8073   -1.7360    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   -1.1097    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622   -1.1800    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    3.1783    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817    1.7333    0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438    3.0962    2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9414    2.0941    3.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966    2.7657   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584    1.6491   -2.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284   -3.1976    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.4642   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908   -3.1200   -2.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0612   -1.4727   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2631   -1.4344   -2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7156    0.3492   -2.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4623   -0.8903   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9398   -1.4696    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5957   -2.4845   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6659   -1.4109    0.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1602    1.6081   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171    2.7432    2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8482    1.4198    3.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0974    1.4359    2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9056    1.2794   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4076    0.1883    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1849    1.9296    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    2.0455   -0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4104    3.2659    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.2433    0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986   -0.7239    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719   -1.0110   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    0.5472   -3.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    0.1490   -2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429   -2.9821    0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  9 10  1  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       8.645   1.734  -0.717  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.062   0.424  -0.339  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.832  -0.578  -0.317  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.704   0.310  -0.018  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.024  -0.912   0.364  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.792  -0.623   1.839  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.773   0.820   2.193  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.939   1.334   2.322  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.587   1.460   2.348  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.745   2.103   1.493  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.232   2.034   1.835  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.288   1.565   3.143  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.446   1.309   0.798  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.577   1.795  -0.500  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.035   1.064  -1.607  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.394  -0.081  -1.442  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.243  -0.554  -0.140  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.770   0.137   0.987  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       0.261  -0.815   2.448  0.00  0.00          Cl+0
HETATM   20  C   UNK     0      -0.590  -1.765  -0.210  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.065  -2.858   0.311  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.947  -3.539  -0.632  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.020  -2.809  -1.766  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.228  -1.651  -1.568  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.080  -0.480  -1.556  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.099  -0.556  -0.655  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.277  -0.513  -1.432  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.428  -0.383  -0.712  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.568  -0.553  -1.736  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.654  -1.472   0.303  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.563   0.969  -0.041  0.00  0.00           C+0
HETATM   32  N   UNK     0      -6.357   0.829   1.106  0.00  0.00           N+0
HETATM   33  C   UNK     0      -6.052   1.645   2.235  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.779   1.021   0.794  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.216   1.573   0.064  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.107   2.618   0.974  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.072   0.625   0.287  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.893   0.253   1.612  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.065  -1.200  -2.319  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.058  -2.130  -2.441  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.310  -1.861  -1.807  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.193  -0.929  -2.256  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.119  -0.097  -3.438  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.424  -0.637  -1.576  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.777  -1.295  -0.430  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.897  -2.255   0.018  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.680  -2.522  -0.682  0.00  0.00           C+0
HETATM   48 Cl   UNK     0       1.931  -4.002   0.089  0.00  0.00          Cl+0
HETATM   49  H   UNK     0       9.629   1.582  -1.219  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.970   2.263  -1.427  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.850   2.389   0.164  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.092   1.178  -0.041  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.807  -1.736   0.312  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.837  -1.110   2.116  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.562  -1.180   2.459  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.983   3.178   1.440  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.782   1.733   0.435  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.944   3.096   2.041  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.941   2.094   3.616  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.997   2.766  -0.916  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.258   1.649  -2.534  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.828  -3.198   1.309  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.468  -4.464  -0.480  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.591  -3.120  -2.607  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.061  -1.473  -0.061  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.263  -1.434  -2.367  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.716   0.349  -2.339  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.462  -0.890  -1.188  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.940  -1.470   1.148  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.596  -2.485  -0.146  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.666  -1.411   0.762  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.160   1.608  -0.767  0.00  0.00           H+0
HETATM   73  H   UNK     0      -6.217   2.743   2.029  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.848   1.420   3.008  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.097   1.436   2.740  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.906   1.279  -0.278  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.408   0.188   1.134  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.185   1.930   1.334  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.985   2.046  -0.941  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.410   3.266   0.713  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.146   1.243   0.057  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.699  -0.724   1.593  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.372  -1.011  -3.329  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.804   0.547  -3.684  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.944   0.149  -2.200  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.943  -2.982   0.884  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   52                                                  
CONECT    5    4    6   45   53                                             
CONECT    6    5    7   54   55                                             
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   56   57                                             
CONECT   11   10   12   13   58                                             
CONECT   12   11   59                                                       
CONECT   13   11   14   18                                                  
CONECT   14   13   15   60                                                  
CONECT   15   14   16   61                                                  
CONECT   16   15   17   39                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19   13                                                  
CONECT   19   18                                                            
CONECT   20   17   21   24                                                  
CONECT   21   20   22   62                                                  
CONECT   22   21   23   63                                                  
CONECT   23   22   24   64                                                  
CONECT   24   23   25   39   20                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   37   65                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28   66   67   68                                             
CONECT   30   28   69   70   71                                             
CONECT   31   28   32   35   72                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   73   74   75                                             
CONECT   34   32   76   77   78                                             
CONECT   35   31   36   37   79                                             
CONECT   36   35   80                                                       
CONECT   37   35   38   26   81                                             
CONECT   38   37   82                                                       
CONECT   39   24   40   16   83                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   84                                                       
CONECT   44   42   45   85                                                  
CONECT   45   44   46    5                                                  
CONECT   46   45   47   86                                                  
CONECT   47   46   48   41                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56   10                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   26                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   38                                                            
CONECT   83   39                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   46                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  182    0
END

RDKit          3D

86 91  0  0  0  0  0  0  0  0999 V2000
    8.6450    1.7340   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623    0.4239   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
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 46 86  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3R,4R,14R,19S)-22,25-Dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-14,23-dihydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1,.0,.0,]pentacosa-1(22),5,7,9,11,13(25),20,23-octaen-19-yl]ethanimidate	Generator

Chemical Formula

C₃₄H₃₈Cl₂N₂O₁₀

Average Mass

705.5800 Da

Monoisotopic Mass

704.19035 Da

IUPAC Name

N-[(3R,4R,14R,19S)-23,25-dichloro-4-{[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy}-14,22-dihydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.1^{9,13}.0^{3,10}.0^{4,8}]pentacosa-1(22),5,7,9(25),10,12,20,23-octaen-19-yl]acetamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CN(C)[C@H]1[C@@H](O)[C@@H](O)[C@H](O[C@]23C=CC=C2C2=C(Cl)C4=CC=C2[C@H]3OC2=C(O)C=C(C=C2Cl)[C@H](CC(=O)OC[C@@H]4O)NC(C)=O)OC1(C)C

InChI Identifier

InChI=1S/C34H38Cl2N2O10/c1-15(39)37-21-13-24(42)45-14-23(41)17-8-9-18-25(26(17)36)19-7-6-10-34(19,31(18)46-29-20(35)11-16(21)12-22(29)40)48-32-28(44)27(43)30(38(4)5)33(2,3)47-32/h6-12,21,23,27-28,30-32,40-41,43-44H,13-14H2,1-5H3,(H,37,39)/t21-,23-,27-,28+,30-,31+,32-,34+/m0/s1

InChI Key

UOSXSYLUJCWXEX-POTPYSIGSA-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
Nocardiopsis sp. CNS-653	NPAtlas	20481500

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	3.33	ALOGPS
logP	2.11	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.22	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	167.25 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	176.13 m³·mol⁻¹	ChemAxon
Polarizability	68.98 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA005407

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25035084

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46850183

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nam SJ, Gaudencio SP, Kauffman CA, Jensen PR, Kondratyuk TP, Marler LE, Pezzuto JM, Fenical W: Fijiolides A and B, inhibitors of TNF-alpha-induced NFkappaB activation, from a marine-derived sediment bacterium of the genus Nocardiopsis. J Nat Prod. 2010 Jun 25;73(6):1080-6. doi: 10.1021/np100087c. [PubMed:20481500 ]

Showing NP-Card for Fijiolide A (NP0009221)

MOL for NP0009221 (Fijiolide A)

3D MOL for NP0009221 (Fijiolide A)

3D SDF for NP0009221 (Fijiolide A)

3D-SDF for NP0009221 (Fijiolide A)

PDB for NP0009221 (Fijiolide A)

3D PDB for NP0009221 (Fijiolide A)

SMILES for NP0009221 (Fijiolide A)

INCHI for NP0009221 (Fijiolide A)

Structure for NP0009221 (Fijiolide A)

3D Structure for NP0009221 (Fijiolide A)