NP-MRD: Showing NP-Card for (1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate (NP0252247)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 15:42:00 UTC

Updated at

2022-09-07 15:42:01 UTC

NP-MRD ID

NP0252247

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate

Description

(1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on (1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,18-bis(acetyloxy)-13-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217422D          

 51 58  0  0  1  0            999 V2000
   -0.9200    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0461    1.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9630    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818    0.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0182    0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436   -0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6075   -1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4961    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1920   -1.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728   -2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8335    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.1603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4942    1.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5682    1.6410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0390    2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17  2  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23  5  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  2  0  0  0  0
 41 45  1  0  0  0  0
 45 24  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 51 49  1  1  0  0  0
  6 51  1  6  0  0  0
 24 51  1  0  0  0  0
M  END

     RDKit          3D

 92 99  0  0  0  0  0  0  0  0999 V2000
    4.3863    2.7740   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.4821   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489    3.4215   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5717    3.9146    0.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    2.6756    0.4398 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1187    1.3839    1.0929 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9701    0.5967    0.1868 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9285   -0.7944    0.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534   -1.5443    0.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259   -0.8724    0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0713   -2.9941    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2328   -3.6696    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2701   -5.0459    1.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -5.8072    1.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608   -5.1436    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -3.7720    0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7441    1.1077   -1.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2497    1.3746   -1.4987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7928    0.1963   -2.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -0.0033   -3.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -1.3199   -3.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384    0.9739   -4.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.0324   -0.4339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2762    1.3413    0.5650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2508    0.2994    0.3123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9222   -0.8248   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9949   -2.0860    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -3.2738   -0.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728   -2.2118    1.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452    0.8406   -0.1253 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5192   -0.2903   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0673   -0.5407   -1.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601    0.2349   -2.4431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685   -1.6424   -1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339   -2.4888   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2041   -3.5625   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6992   -3.7706   -2.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391   -2.9329   -3.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4719   -1.8675   -2.9815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2397    1.7008    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    2.1639    1.9882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8253    3.5319    2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    1.3473    3.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711    0.5263    3.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    2.4479    1.3606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0962    2.7648    2.3541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1328    3.5109    1.5583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5987    4.6961    1.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    1.4611    2.7822 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5379    1.4063    3.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    0.8001    1.5109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8050    1.9954   -2.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    3.7558   -2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    4.2010   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    4.2859    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.7498    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    0.9190    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1262   -3.0663    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -5.5508    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -6.8933    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -5.7514    0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -3.2835    0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1633    0.4542   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    2.0932   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -1.7127   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8462   -2.0113   -3.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -1.1609   -4.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    2.9188   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -0.0962    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -3.4940   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -4.1458   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -3.0076   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    1.3705   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9822   -2.3814    0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5150   -4.2482   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3845   -4.6171   -2.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7291   -3.1010   -4.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2294   -1.2502   -3.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    2.5646    0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    1.2145    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3094    3.9404    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    3.3939    2.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685    4.2076    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.4484    3.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    3.3616    0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2071    3.3515    3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    3.7152    2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049    5.4935    1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0591    1.1509    4.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.5583    3.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    2.3662    3.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -0.2873    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 49  1  0
 49 46  1  0
 46 45  1  0
 45 24  1  0
 24 51  1  0
 51  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  7 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23  5  1  0
  5 47  1  0
 47 48  1  0
  5  3  1  6
  3  4  1  0
  3  2  1  0
  2  1  2  3
 24 25  1  6
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  1
 43 44  2  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 51 49  1  0
  5  6  1  0
 39 34  1  0
 47 46  1  0
 41 45  1  0
 23 24  1  0
 16 11  1  0
  2 17  1  0
 50 89  1  0
 50 90  1  0
 50 91  1  0
 46 86  1  1
 45 85  1  6
 51 92  1  1
  6 56  1  1
  7 57  1  1
 12 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  6
 18 64  1  6
 21 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  6
 47 87  1  1
 48 88  1  0
  3 54  1  6
  4 55  1  0
  1 52  1  0
  1 53  1  0
 25 69  1  1
 28 70  1  0
 28 71  1  0
 28 72  1  0
 30 73  1  6
 40 79  1  0
 40 80  1  0
 42 81  1  0
 42 82  1  0
 42 83  1  0
 43 84  1  0
 35 74  1  0
 36 75  1  0
 37 76  1  0
 38 77  1  0
 39 78  1  0
M  END


  Mrv1652309072217422D          

 51 58  0  0  1  0            999 V2000
   -0.9200    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0461    1.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9630    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818    0.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0182    0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0438    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6183    0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6438    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    2.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436   -0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6075   -1.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262   -2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -1.9233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4961    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6272   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8565   -1.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -2.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1920   -1.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108   -1.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5079   -0.4586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324   -1.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512   -1.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4728   -2.7378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570   -3.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8335    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7698    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    2.2634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.1603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4942    1.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5682    1.6410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0390    2.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562    2.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17  2  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23  5  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  2  0  0  0  0
 41 45  1  0  0  0  0
 45 24  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  1  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 51 49  1  1  0  0  0
  6 51  1  6  0  0  0
 24 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252247

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1[C@@H]2[C@H]3C4([C@H]1[C@H]1[C@@H](OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@]1([C@H]2O)[C@@H](O)C5=C)[C@H](OC(C)=O)[C@H](C[C@@]3(C)C=O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H41NO11/c1-18-24-27(51-36(47)22-14-10-7-11-15-22)25-31-39-29(26(40(31)5)33(45)38(25,32(18)44)30(39)28(24)48-19(2)42)37(4,17-41)16-23(34(39)49-20(3)43)50-35(46)21-12-8-6-9-13-21/h6-15,17,23-34,44-45H,1,16H2,2-5H3/t23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33-,34+,37-,38-,39?/m0/s1

> <INCHI_KEY>
SKPOUZKDPRGKHR-GUCMPDFOSA-N

> <FORMULA>
C39H41NO11

> <MOLECULAR_WEIGHT>
699.753

> <EXACT_MASS>
699.267961144

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
70.42846322080291

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

> <JCHEM_LOGP>
1.8324604596666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.414889455332112

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.71832360158718

> <JCHEM_PKA_STRONGEST_BASIC>
9.348573723674374

> <JCHEM_POLAR_SURFACE_AREA>
165.97000000000003

> <JCHEM_REFRACTIVITY>
177.4605

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.717   0.088   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.189   0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.717   1.603   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.086   3.007   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.492   1.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.798   2.456   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.459   0.723   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.034   1.099   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.455   2.580   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.223   3.963   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.948   2.956   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.021   1.851   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.514   2.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.935   3.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.863   4.814   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.369   4.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.994  -0.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.508  -1.278   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.001  -2.737   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.983  -3.893   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.476  -5.352   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.473  -3.590   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.414   0.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.659   1.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.689  -0.189   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.904  -1.513   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.659  -2.856   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.199  -2.873   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.874  -4.181   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.225  -0.478   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.825  -1.896   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.353  -2.085   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.281  -0.856   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.954  -3.503   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.482  -3.692   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.083  -5.111   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.155  -6.340   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.626  -6.150   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.026  -4.732   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.088   0.829   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.435   2.259   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.156   3.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.904   2.722   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.237   4.225   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.859   2.166   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.656   3.191   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.927   3.063   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.940   4.245   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       3.558   4.108   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       2.905   5.503   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.560   2.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   23   47                                             
CONECT    6    5    7   51                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7    2   18                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18    5   24                                                  
CONECT   24   23   25   45   51                                             
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30   41                                                       
CONECT   41   40   42   43   45                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   41   24   46                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46    5   48                                                  
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49    6   24                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  116    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,18-Bis(acetyloxy)-13-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1,.0,.0,.0,]octadecan-5-yl benzoic acid	Generator

Chemical Formula

C₃₉H₄₁NO₁₁

Average Mass

699.7530 Da

Monoisotopic Mass

699.26796 Da

IUPAC Name

(1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1^{2,14}.0^{1,12}.0^{3,8}.0^{3,11}]octadecan-13-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CN1[C@@H]2[C@H]3C4([C@H]1[C@H]1[C@@H](OC(=O)C5=CC=CC=C5)[C@H]5[C@@H](OC(C)=O)[C@@H]4[C@]1([C@H]2O)[C@@H](O)C5=C)[C@H](OC(C)=O)[C@H](C[C@@]3(C)C=O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H41NO11/c1-18-24-27(51-36(47)22-14-10-7-11-15-22)25-31-39-29(26(40(31)5)33(45)38(25,32(18)44)30(39)28(24)48-19(2)42)37(4,17-41)16-23(34(39)49-20(3)43)50-35(46)21-12-8-6-9-13-21/h6-15,17,23-34,44-45H,1,16H2,2-5H3/t23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33-,34+,37-,38-,39?/m0/s1

InChI Key

SKPOUZKDPRGKHR-GUCMPDFOSA-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 benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Not Available

Direct Parent

Benzofurans

Alternative Parents

Substituents

Coumaran
Benzofuran
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Vinylogous acid
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Polyol
Monocarboxylic acid or derivatives
Enol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.83	ChemAxon
pKa (Strongest Acidic)	13.72	ChemAxon
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	165.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	177.46 m³·mol⁻¹	ChemAxon
Polarizability	70.43 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163195419

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate (NP0252247)

MOL for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D MOL for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D SDF for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D-SDF for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

PDB for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D PDB for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

SMILES for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

INCHI for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

Structure for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D Structure for NP0252247 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,18-bis(acetyloxy)-5-(benzoyloxy)-7-formyl-16,17-dihydroxy-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)