NP-MRD: Showing NP-Card for 4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione (NP0173585)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 10:44:49 UTC

Updated at

2022-09-03 10:44:49 UTC

NP-MRD ID

NP0173585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione

Description

4-(1,3-Dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]Heptacosa-14,20-diene-6,13,19-trione belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group. Based on a literature review very few articles have been published on 4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]Heptacosa-14,20-diene-6,13,19-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212442D          

 41 43  0  0  0  0            999 V2000
   -0.7169   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -3.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -5.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -6.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -7.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -8.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -8.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -9.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -9.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -8.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -9.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -9.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -8.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -8.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -7.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -6.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -7.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -5.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -5.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -5.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -4.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -4.8364    0.0000 O   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
  6  8  1  0  0  0  0
  8  9  1  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
 11 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
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  8 40  1  0  0  0  0
 16 41  1  0  0  0  0
 13 41  1  0  0  0  0
M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -5.7811   -1.0577    2.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3655    0.0311    2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701    0.8507    1.3969 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5035    1.4207    2.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4684   -0.0241    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3854    0.7226   -0.2351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0531    1.7781   -0.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    0.0035   -1.2103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2772   -0.4850   -2.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893   -1.0257   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -2.2822   -0.0941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1910   -2.9928   -0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8966   -3.2773   -0.1521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6102   -3.7308   -1.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -3.8715   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -2.9843   -0.4031 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2170   -3.6786    0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.6340    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936   -2.3908    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381   -1.9882    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991   -2.5910   -0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -1.0213    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.2549    2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0162    0.2042    1.6548 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9987    1.2059    2.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.7995    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.3311    0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9116    0.7670   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035    1.1670   -1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758    2.5496   -1.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    2.9890   -2.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    3.4262   -1.1704 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    4.8169   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092    5.1889    0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    5.0398    0.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    4.2232   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    2.9752   -0.6766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4858    2.2610   -1.7860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244    3.0564   -2.6939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.9514   -1.7595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.5546    0.2876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -0.6533    3.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3540   -1.8659    2.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6238   -1.5114    3.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9741   -0.4086    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9620    0.7161    2.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8123    1.6708    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9014    0.7676    2.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -0.8517    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2223   -0.4700   -0.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.2357    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    2.4261   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.4462   -2.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    0.1980   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628   -0.5125   -2.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -1.1866   -1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547   -0.4886    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -2.2213    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -3.8485   -0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -2.4528   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -3.5365   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -4.1112    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -2.9945   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -4.7096   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3421   -3.5814   -2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411   -4.9157   -1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -2.0965   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -4.0559    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -4.4893    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6297   -1.6903    1.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -2.9343    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -2.5494   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4085   -2.0087   -0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937   -2.7578   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7946   -3.6062   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2765   -0.0359    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5619    2.1896    2.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8364    1.2719    1.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    0.7322    3.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9119    1.6759    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    0.1128   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    2.4325    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    1.0945    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -0.0384    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    0.4135   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    5.4954   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9182    5.0578   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    6.2086    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    4.5021    1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    4.6188    1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3206    6.0481    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    4.8708   -1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    4.0320   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    2.3438    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 16 41  1  0
 40  8  1  0
 41 13  1  0
 37 32  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  6
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  1
  7 52  1  0
  9 53  1  0
  9 54  1  0
  9 55  1  0
 10 56  1  0
 10 57  1  0
 11 58  1  1
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  1
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  6
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 24 76  1  1
 25 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 29 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  1
M  END


  Mrv1652309032212442D          

 41 43  0  0  0  0            999 V2000
   -0.7169   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -3.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1410   -2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -3.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -3.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -3.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5240   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788   -4.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852   -4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543   -5.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0179   -5.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -6.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494   -7.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -7.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809   -8.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2912   -8.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -9.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -9.9117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -8.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8603   -8.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -9.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -9.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5106   -8.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -8.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5825   -6.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -7.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3185   -6.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -7.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9688   -7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -6.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -5.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -5.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -5.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3161   -4.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -4.8364    0.0000 O   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
  6  8  1  0  0  0  0
  8  9  1  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
 11 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
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
  8 40  1  0  0  0  0
 16 41  1  0  0  0  0
 13 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(O)CC(O)C1(C)CC(C)C2CCC(CCC=C(C)C(=O)C(C)CCC=CC(=O)N3CCCCC3C(=O)O1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H53NO7/c1-6-25(35)20-29(36)33(5)21-24(4)28-18-17-26(40-28)14-11-13-23(3)31(38)22(2)12-7-8-16-30(37)34-19-10-9-15-27(34)32(39)41-33/h8,13,16,22,24-29,35-36H,6-7,9-12,14-15,17-21H2,1-5H3

> <INCHI_KEY>
RZDPHKIJDVDPKG-UHFFFAOYSA-N

> <FORMULA>
C33H53NO7

> <MOLECULAR_WEIGHT>
575.787

> <EXACT_MASS>
575.382203051

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
65.5917774614605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.081397170333331

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.304652911036165

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.873675193168634

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2465814863132968

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
160.7411

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.338  -6.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.005  -7.154   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.329  -6.384   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.329  -4.844   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.663  -7.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.996  -6.384   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.996  -4.844   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.330  -7.154   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.836  -5.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.998  -7.399   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.315  -6.602   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.445  -5.067   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.480  -7.609   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.999  -8.029   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.941  -9.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.367 -10.642   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.360 -11.808   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.866 -13.262   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.859 -14.427   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.364 -15.882   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.877 -16.171   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.358 -17.047   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.863 -18.502   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.845 -16.758   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.339 -15.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.838 -17.923   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.326 -17.634   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.820 -16.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.827 -15.014   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.954 -13.019   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.927 -14.214   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       4.328 -12.394   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.321 -13.559   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.808 -13.270   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.303 -11.815   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.310 -10.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.822 -10.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.829  -9.774   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.342 -10.064   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       4.323  -8.320   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.883  -9.028   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   40                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   41                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    8                                                       
CONECT   41   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₃NO₇

Average Mass

575.7870 Da

Monoisotopic Mass

575.38220 Da

IUPAC Name

4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

Traditional Name

4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0^{7,12}]heptacosa-14,20-diene-6,13,19-trione

CAS Registry Number

Not Available

SMILES

CCC(O)CC(O)C1(C)CC(C)C2CCC(CCC=C(C)C(=O)C(C)CCC=CC(=O)N3CCCCC3C(=O)O1)O2

InChI Identifier

InChI=1S/C33H53NO7/c1-6-25(35)20-29(36)33(5)21-24(4)28-18-17-26(40-28)14-11-13-23(3)31(38)22(2)12-7-8-16-30(37)34-19-10-9-15-27(34)32(39)41-33/h8,13,16,22,24-29,35-36H,6-7,9-12,14-15,17-21H2,1-5H3

InChI Key

RZDPHKIJDVDPKG-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolide lactams. These are cyclic polyketides containing both a cyclic amide and a cyclic ester group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolide lactams

Sub Class

Not Available

Direct Parent

Macrolide lactams

Alternative Parents

Substituents

Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Piperidine
Oxolane
Tertiary carboxylic acid amide
Cyclic ketone
Carboxamide group
Carboxylic acid ester
Ketone
Lactam
Lactone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	4.56	ALOGPS
logP	5.08	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	160.74 m³·mol⁻¹	ChemAxon
Polarizability	65.59 Å³	ChemAxon
Number of Rings	3	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75168719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione (NP0173585)

MOL for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

3D MOL for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

3D SDF for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

3D-SDF for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

PDB for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

3D PDB for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

SMILES for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

INCHI for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

Structure for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)

3D Structure for NP0173585 (4-(1,3-dihydroxypentyl)-2,4,18,20-tetramethyl-5,27-dioxa-12-azatricyclo[22.2.1.0⁷,¹²]heptacosa-14,20-diene-6,13,19-trione)