NP-MRD: Showing NP-Card for 5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione (NP0178464)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 16:27:42 UTC

Updated at

2022-09-03 16:27:42 UTC

NP-MRD ID

NP0178464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione

Description

5-Ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]Triacontane-3,12,21-trione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione is found in Streptomyces globisporus. Based on a literature review very few articles have been published on 5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]Triacontane-3,12,21-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032218272D          

 40 43  0  0  0  0            999 V2000
    3.0523    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   -2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -3.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -5.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -4.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -4.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.5314    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
  4  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  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 31 35  1  0  0  0  0
 34 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
  3 40  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    6.0314    0.3454   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114    0.2035    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.7446    0.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2820   -0.0250   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6513    1.2052   -0.1900 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0869    2.4728   -0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    3.3666   -0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707    2.3817   -0.5411 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2846    1.1738   -0.1846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    2.9838    0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5461    3.1657    1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284    4.3363    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    5.3836    0.5303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4321    4.4598   -1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743    3.6586   -1.1488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9894    3.6250   -2.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    4.1659   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    3.0623    0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7862    2.7137   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7211    1.1834   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7083    0.9042    0.5623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7537    1.9030    0.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0393   -0.4670    0.3888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9077   -0.2547   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6416   -0.8823    1.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6110   -0.8764    2.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -1.2217    2.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -2.3830    1.6857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3706   -3.3282    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -2.0055    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -3.0499    0.4222 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2546   -4.4550    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -5.0310    0.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -3.9669   -0.1992 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8295   -2.8232    0.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786   -4.1330   -0.4930 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0230   -5.6111   -0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430   -3.2277    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3529   -3.8310    1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -1.9350   -0.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1318    0.3656   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -0.5380   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    1.2490   -1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250   -0.2550    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0095    1.1960    0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -0.7389    1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -0.6604   -1.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    0.2667   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    1.2875    0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    2.2951   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989    3.0105   -0.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.9814   -1.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    4.0746    0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1448    2.2734   -1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625    2.3613    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741    4.1359    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    2.3366    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    3.2086    2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4119    2.6005   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    3.2934   -3.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2810    4.6536   -2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7903    2.8985   -2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    4.7092   -1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185    4.9110    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7418    3.2976    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625    3.1576   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6536    3.0603    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.8539   -1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134    0.7768   -0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1390    1.0292    1.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608   -1.1682   -0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.1526   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.3381   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    0.4199   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.9232    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -4.3656    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9896   -3.3354   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277   -2.9914    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537   -1.7682    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -1.0862    0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632   -2.9828   -0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1113   -4.5438    1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3730   -5.0698    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706   -6.0135    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -5.0199    1.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -4.0856   -1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -3.9569   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -6.1705   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123   -5.7127   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -5.9457    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40  3  1  0
  9  5  1  0
 22 18  1  0
 35 31  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  3 46  1  1
  4 47  1  0
  4 48  1  0
  5 49  1  1
  6 50  1  0
  6 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
 10 55  1  1
 11 56  1  0
 11 57  1  0
 11 58  1  0
 15 59  1  1
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 17 64  1  0
 18 65  1  1
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  1
 23 71  1  6
 24 72  1  0
 24 73  1  0
 24 74  1  0
 28 75  1  1
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  6
 36 87  1  6
 37 88  1  0
 37 89  1  0
 37 90  1  0
M  END


  Mrv1652309032218272D          

 40 43  0  0  0  0            999 V2000
    3.0523    1.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4141    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9097    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560    2.3678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8787    0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883    1.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6306   -0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4365   -0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5554   -2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0787   -2.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6338   -3.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -3.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7871   -2.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963   -3.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4131   -4.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2204   -4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970   -5.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983   -4.3298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -4.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3363   -4.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393   -3.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086   -3.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3946   -3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3325   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -1.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457    0.0345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8823    0.5314    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
  4  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  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 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
 31 35  1  0  0  0  0
 34 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
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0178464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3

> <INCHI_KEY>
KAINWDADJCHLRS-UHFFFAOYSA-N

> <FORMULA>
C31H50O9

> <MOLECULAR_WEIGHT>
566.732

> <EXACT_MASS>
566.34548319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.638709825015795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-trione

> <JCHEM_LOGP>
4.598824118

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6949595623027025

> <JCHEM_POLAR_SURFACE_AREA>
106.59000000000002

> <JCHEM_REFRACTIVITY>
146.5341

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-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       5.698   2.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.202   3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.240   2.169   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.503   3.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.952   3.573   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.360   2.088   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.898   2.017   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.441   3.458   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.238   4.420   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      15.396   2.778   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.158   4.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.574   1.786   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.711   2.823   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      17.454   0.522   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.977  -0.926   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.481  -0.596   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.108  -2.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.837  -3.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.814  -5.167   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.983  -6.464   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.493  -6.075   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      16.403  -4.538   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      14.926  -7.428   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.704  -8.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.478  -7.952   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.808  -9.456   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.944  -8.082   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.428  -7.811   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.961  -9.279   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.033  -7.157   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.856  -6.165   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.337  -6.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.629  -5.047   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.711  -3.952   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.087  -4.642   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.322  -1.918   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.782  -1.927   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.593  -0.402   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.125   0.064   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.247   0.992   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₀O₉

Average Mass

566.7320 Da

Monoisotopic Mass

566.34548 Da

IUPAC Name

5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-trione

Traditional Name

5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1^{7,10}.1^{16,19}]triacontane-3,12,21-trione

CAS Registry Number

Not Available

SMILES

CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1

InChI Identifier

InChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3

InChI Key

KAINWDADJCHLRS-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

Species Name	Source	Reference
Streptomyces globisporus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
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	4.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	106.59 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	146.53 m³·mol⁻¹	ChemAxon
Polarizability	62.64 Å³	ChemAxon
Number of Rings	4	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

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

72963899

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione (NP0178464)

MOL for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D MOL for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D SDF for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D-SDF for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

PDB for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D PDB for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

SMILES for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

INCHI for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

Structure for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)

3D Structure for NP0178464 (5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1⁷,¹⁰.1¹⁶,¹⁹]triacontane-3,12,21-trione)