NP-MRD: Showing NP-Card for (4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione (NP0324416)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 04:28:54 UTC

Updated at

2022-09-12 04:28:54 UTC

NP-MRD ID

NP0324416

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione

Description

Oligomycin G 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. (4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione was first documented in 2001 (PMID: 11372788). Based on a literature review very few articles have been published on Oligomycin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206282D          

 54 56  0  0  0  0            999 V2000
    8.4400    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2183    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8237   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7209    0.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723    1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    2.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4237    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7318    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    3.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7751    4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102    4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832    4.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3481    4.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1264    5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2129    7.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    7.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076    6.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    5.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    5.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    4.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    3.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    4.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    4.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    4.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    4.9477    0.0000 C   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 42 52  1  0  0  0  0
 42 53  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

128130  0  0  0  0  0  0  0  0999 V2000
    1.1258    6.1076   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643    4.8811   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    3.7065    0.0295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5382    3.9707    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    4.9896    1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    5.5372    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0324    4.8173   -0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    3.3873   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    2.7420   -1.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0928    3.3239   -2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6579    2.8798   -0.7249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5137    2.9563   -1.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1214    1.8603    0.2600 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2277    2.4495    1.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    0.6022    0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2661    0.5802    0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.6752   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -1.3553   -0.9672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7029   -1.0325   -2.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6988   -2.8518   -0.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0220   -3.2923   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -3.4162    0.4791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6361   -2.5147    1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2311   -4.2324    0.6042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1797   -5.2259   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -3.2560    0.6303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4926   -2.2072    1.4916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325   -3.8114    1.1938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0542   -5.0264    2.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -4.2285    0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -4.5435    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -3.8869    1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -4.6369    2.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -2.5533    1.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0204   -1.4766    0.8786 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6064   -0.1884    1.5088 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0720   -0.2086    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    0.9860    0.6962 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9274    2.2943    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    3.4159    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.9734    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -0.0865    0.2683 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8385    0.2134    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756   -0.7196    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8917   -0.5901    0.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0300   -1.5945    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -0.9380   -0.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6657   -0.9600   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.2646   -2.5614 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3590    0.9279   -1.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7947   -0.0887   -3.8386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9494   -0.0320   -0.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -1.4203    0.2468 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2182   -1.8777   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9455    5.9725    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    6.1988   -0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    7.0490   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3273    5.0730   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    4.5697   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    2.8548   -0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5836    3.1933    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196    5.4949    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    6.6304    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5084    5.3092   -1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    2.8472   -0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7493    3.3731    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9612    1.6638   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6450    4.2542   -2.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4485    2.5582   -3.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    3.4641   -2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7446    3.8849   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5709    3.8766   -2.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1844    1.5992   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331    2.2436    2.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938    2.0286    2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    3.5280    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3139   -1.2625    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077   -0.3700   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7080   -0.9132   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2797   -0.2567   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109   -3.2237   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8959   -4.0277   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6753   -3.7849   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6029   -2.4539   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412   -4.1773    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3227   -2.7167    2.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443   -4.8017    1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -4.9960   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -5.3390   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -6.2726   -0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9066   -2.9073   -0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -2.5598    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3171   -3.0667    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -5.9533    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -5.1983    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -4.8624    2.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -4.2776   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8066   -5.3332   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -1.7415    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -0.1209    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -0.7128    0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.8242    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2666   -0.7577    2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    1.1254   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    2.2517    2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    2.3922    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    4.3315    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    3.1789   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    0.2948    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    1.2362    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -0.3414    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7107   -1.7716    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    0.4360    0.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8852   -2.1483    1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9618   -1.0210    0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0567   -2.3537   -0.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238   -1.9722   -0.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4388   -1.7975   -1.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024   -1.4162   -2.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244    1.0037   -2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1178    1.3858   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9867    0.2957   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    1.8194   -1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0504   -0.1338   -4.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166   -2.1720    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -1.1368   -1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040   -2.9068   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1358   -1.9234   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 40  1  0
 40 39  1  0
 39 38  1  0
 38 41  1  0
 42 41  1  6
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 47 52  1  0
 42 53  1  0
 53 54  1  0
 53 35  1  0
 35 34  1  0
 34 32  1  0
 32 33  2  0
 32 31  1  0
 31 30  2  0
 30 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
 15 13  1  0
 13 14  1  0
 13 11  1  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
 35 36  1  0
 36 37  1  0
  4  3  1  0
 36 38  1  0
 52 42  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  0
  2 59  1  0
  3 60  1  6
 40107  1  0
 40108  1  0
 39105  1  0
 39106  1  0
 38104  1  6
 43109  1  0
 43110  1  0
 44111  1  0
 44112  1  0
 45113  1  6
 46114  1  0
 46115  1  0
 46116  1  0
 47117  1  1
 48118  1  0
 48119  1  0
 49120  1  6
 50121  1  0
 50122  1  0
 50123  1  0
 51124  1  0
 53125  1  1
 54126  1  0
 54127  1  0
 54128  1  0
 35 99  1  6
 31 98  1  0
 30 97  1  0
 28 93  1  1
 29 94  1  0
 29 95  1  0
 29 96  1  0
 26 91  1  6
 27 92  1  0
 24 87  1  1
 25 88  1  0
 25 89  1  0
 25 90  1  0
 22 85  1  1
 23 86  1  0
 20 81  1  6
 21 82  1  0
 21 83  1  0
 21 84  1  0
 18 79  1  1
 19 80  1  0
 17 77  1  0
 17 78  1  0
 13 73  1  6
 14 74  1  0
 14 75  1  0
 14 76  1  0
 11 71  1  1
 12 72  1  0
  9 67  1  6
 10 68  1  0
 10 69  1  0
 10 70  1  0
  8 65  1  0
  8 66  1  0
  7 64  1  0
  6 63  1  0
  5 62  1  0
  4 61  1  0
 36100  1  1
 37101  1  0
 37102  1  0
 37103  1  0
M  END


  Mrv1652309122206282D          

 54 56  0  0  0  0            999 V2000
    8.4400    0.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    1.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2183    1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1751    1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8670    0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8237   -0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5156   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2507   -0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2940    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6021    0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7209    0.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0723    1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8074    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3804    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1155    2.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4237    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7318    3.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9967    3.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7751    4.2737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5102    4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0832    4.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3481    4.3486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1264    5.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8615    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4346    5.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6994    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4778    6.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2129    7.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7859    7.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0508    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0076    6.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    5.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    5.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9211    4.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    4.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5265    2.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    3.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4509    3.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9807    2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    2.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3320    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    3.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    3.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9051    4.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590    4.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4941    4.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    4.9477    0.0000 C   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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 13 15  1  0  0  0  0
 15 16  2  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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 47 52  1  0  0  0  0
 42 52  1  0  0  0  0
 42 53  1  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324416

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CCC2OC3(CCC(C)C(CC(C)O)O3)C(C)C(OC(=O)\C=C/C(C)C(O)C(C)C(O)C(C)C(O)CC(=O)C(C)C(O)C(C)C\C=C/C=C1)C2C

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12-,16-14?,20-17-

> <INCHI_KEY>
MAWWFIBHIOEUPH-DFGFLKMESA-N

> <FORMULA>
C44H74O10

> <MOLECULAR_WEIGHT>
763.066

> <EXACT_MASS>
762.528198583

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
86.13080550410427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4Z,18Z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione

> <JCHEM_LOGP>
6.937790157666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.39176039760509

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.909422987852384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454300947629065

> <JCHEM_POLAR_SURFACE_AREA>
162.97999999999996

> <JCHEM_REFRACTIVITY>
214.109

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,18Z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      15.755   1.267   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.835   2.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.208   3.504   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.127   1.966   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.418   1.127   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.338  -0.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.629  -1.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.001  -0.551   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.082   0.987   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.791   1.826   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.454   1.686   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.746   0.847   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.535   3.224   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.907   3.923   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.243   4.063   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      22.616   4.762   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      21.324   5.601   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.033   6.440   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.661   5.741   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      20.113   7.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.486   8.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.822   8.816   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      17.450   8.117   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.903  10.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.275  11.053   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.611  11.193   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.239  10.494   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      17.692  12.731   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.064  13.430   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.400  13.570   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.028  12.871   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.947  11.333   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      15.499   9.895   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      13.575  10.634   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.495   9.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.786   8.257   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.158   8.956   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.705   6.719   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.997   5.880   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.916   4.343   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.333   6.020   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.042   6.859   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.961   5.321   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.589   4.622   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.297   5.461   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.925   4.762   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.378   6.999   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.086   7.838   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.714   7.139   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.634   5.601   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.423   7.977   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      10.750   7.698   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.122   8.397   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.831   9.236   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   53                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39    3                                                       
CONECT   41   38   42                                                       
CONECT   42   41   43   52   53                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   42                                                       
CONECT   53   42   35   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₄O₁₀

Average Mass

763.0660 Da

Monoisotopic Mass

762.52820 Da

IUPAC Name

(4Z,18Z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione

Traditional Name

(4Z,18Z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione

CAS Registry Number

Not Available

SMILES

CCC1CCC2OC3(CCC(C)C(CC(C)O)O3)C(C)C(OC(=O)\C=C/C(C)C(O)C(C)C(O)C(C)C(O)CC(=O)C(C)C(O)C(C)C\C=C/C=C1)C2C

InChI Identifier

InChI=1S/C44H74O10/c1-11-34-16-14-12-13-15-26(3)40(49)29(6)35(46)24-36(47)30(7)42(51)32(9)41(50)27(4)17-20-39(48)52-43-31(8)37(19-18-34)53-44(33(43)10)22-21-25(2)38(54-44)23-28(5)45/h12-14,16-17,20,25-34,36-38,40-43,45,47,49-51H,11,15,18-19,21-24H2,1-10H3/b13-12-,16-14?,20-17-

InChI Key

MAWWFIBHIOEUPH-DFGFLKMESA-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 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
Ketal
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	6.94	ChemAxon
pKa (Strongest Acidic)	13.91	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	214.11 m³·mol⁻¹	ChemAxon
Polarizability	86.13 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

C00015932

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

139584917

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Enomoto Y, Shiomi K, Matsumoto A, Takahashi Y, Iwai Y, Harder A, Kolbl H, Woodruff HB, Omura S: Isolation of a new antibiotic oligomycin G produced by Streptomyces sp. WK-6150. J Antibiot (Tokyo). 2001 Mar;54(3):308-13. doi: 10.7164/antibiotics.54.308. [PubMed:11372788 ]
LOTUS database [Link]

Showing NP-Card for (4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione (NP0324416)

MOL for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

3D MOL for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

3D SDF for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

3D-SDF for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

PDB for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

3D PDB for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

SMILES for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

INCHI for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

Structure for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)

3D Structure for NP0324416 ((4z,18z)-22-ethyl-7,9,11,15-tetrahydroxy-6'-(2-hydroxypropyl)-5',6,8,10,14,16,28,29-octamethyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-triene-3,13-dione)