NP-MRD: Showing NP-Card for 18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate (NP0216263)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 16:09:00 UTC

Updated at

2022-09-05 16:09:00 UTC

NP-MRD ID

NP0216263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate

Description

18,20,21,22-Tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-24-yl benzoate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. 18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate is found in Euonymus laxiflorus. Based on a literature review very few articles have been published on 18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]Pentacosa-7(12),8,10-trien-24-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218092D          

 66 72  0  0  0  0            999 V2000
    0.0502    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -3.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -4.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -4.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -3.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -2.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -3.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 44 54  1  0  0  0  0
 17 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 54 59  1  0  0  0  0
  5 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 38 64  1  0  0  0  0
 17 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -0.7717   -4.4934    3.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -3.1666    2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.0871    3.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827   -3.1185    1.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1881   -1.9291    0.6525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1186   -1.8955   -0.0513 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2571   -2.1508    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -1.6085    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.2217    2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462   -1.3487    0.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9143   -1.7751    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -0.0664   -0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3226   -0.1826   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    1.1363    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593    0.8963    1.6829 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494    1.8261    2.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    3.1178    2.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    3.3659    1.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139    2.3821    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.8960   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5453    3.8043   -1.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    2.5993   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181    2.9240   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1942    2.2836   -1.7030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0623    3.1053   -2.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954    0.9891   -2.0823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0654    0.1935   -0.9322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6394    1.0720    0.0834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0305    1.5663    1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4256    1.5810    2.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    1.0807    2.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    2.1118    3.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    2.6714    3.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    3.1704    4.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    3.1198    5.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    2.5623    5.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    2.0718    4.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916    2.2207   -0.8650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1905    1.5914   -1.6428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1991    1.7913   -3.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    2.4358   -3.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    2.5685   -5.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    2.9029   -3.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    0.1134   -1.3671 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2927   -0.2759   -2.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286   -0.5980   -2.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856   -0.9870   -3.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1423   -0.5555   -1.1879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -0.7400   -1.3592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8394   -1.1890   -2.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4069   -2.1290   -3.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -2.4870   -4.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -2.7134   -2.9895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -1.8696   -0.3506 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5732   -1.8502    0.3552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595   -2.8986    0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940   -3.9443   -0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -2.8359    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9966   -1.6991    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1733   -1.5727    2.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0884   -2.6053    2.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8051   -3.7494    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6193   -3.8502    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -0.5382   -0.7306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8671   -0.8145   -2.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307    0.2238    0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -4.6727    3.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946   -5.2998    2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -4.4925    4.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2363   -1.1238    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0499   -2.6725   -0.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -2.1240   -0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229   -1.0294    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2326   -2.7854    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914   -1.6782    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    0.2077   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5826   -1.2517   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    0.2588   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    0.3601   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282    1.5970    3.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    3.8887    3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4215    4.4137    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1011    4.0575   -1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.8787    0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396    3.8594   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    3.7238   -3.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674    2.4684   -3.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    0.6940    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    2.7330    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    3.6097    4.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    3.5007    6.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127    2.5042    6.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561    1.6380    4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    3.1336   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    2.0848   -1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9999    2.3737   -5.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3099    1.8528   -5.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598    3.5921   -5.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -0.0100   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2290   -1.6583   -3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7429   -1.4658   -4.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   -0.0322   -4.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840   -1.6549   -5.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7314   -2.6615   -5.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -3.3646   -4.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872   -2.8815   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797   -0.8904    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999   -0.6763    3.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0158   -2.5051    3.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5436   -4.5447    1.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4387   -4.7613    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    0.1316   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -1.4567   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   -1.3140   -2.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    0.0178    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 54 49  1  0
 49 50  1  6
 50 51  1  0
 51 52  1  0
 51 53  2  0
 49 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 38  1  0
 38 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 28 27  1  0
 27 26  1  6
 26 24  1  0
 24 25  1  6
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 27 64  1  0
 64 65  1  0
 64 66  1  1
 14 12  1  0
 64  6  1  0
 63 58  1  0
 27 49  1  0
 14 19  1  0
 24 38  1  0
 37 32  1  0
 13 77  1  0
 13 78  1  0
 13 79  1  0
 12 76  1  6
 10 72  1  6
 11 73  1  0
 11 74  1  0
 11 75  1  0
  6 71  1  6
  5 70  1  1
  1 67  1  0
  1 68  1  0
  1 69  1  0
 54106  1  6
 59107  1  0
 60108  1  0
 61109  1  0
 62110  1  0
 63111  1  0
 52103  1  0
 52104  1  0
 52105  1  0
 44 99  1  1
 47100  1  0
 47101  1  0
 47102  1  0
 39 95  1  1
 42 96  1  0
 42 97  1  0
 42 98  1  0
 38 94  1  1
 28 88  1  1
 33 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 25 85  1  0
 25 86  1  0
 25 87  1  0
 23 83  1  0
 23 84  1  0
 18 82  1  0
 17 81  1  0
 16 80  1  0
 65112  1  0
 65113  1  0
 65114  1  0
 66115  1  0
M  END


  Mrv1652309052218092D          

 66 72  0  0  0  0            999 V2000
    0.0502    2.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5741    3.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -0.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    0.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050    2.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761    2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821    1.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    1.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157   -3.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -3.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -4.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9325   -4.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462   -2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -3.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -2.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279   -3.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373   -3.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8607   -1.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0513   -1.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -1.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777   -2.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -3.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2429   -3.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7035    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3300    0.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -1.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 44 54  1  0  0  0  0
 17 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 54 59  1  0  0  0  0
  5 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 38 64  1  0  0  0  0
 17 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216263

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(=O)C5=CC=CC=C5)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C47H49NO18/c1-23-24(2)40(53)63-37-35(60-26(4)50)39(64-42(55)30-18-13-10-14-19-30)46(65-28(6)52)38(61-27(5)51)34(59-25(3)49)32-36(62-41(54)29-16-11-9-12-17-29)47(46,45(37,8)57)66-44(32,7)22-58-43(56)31-20-15-21-48-33(23)31/h9-21,23-24,32,34-39,57H,22H2,1-8H3

> <INCHI_KEY>
BSWSCSMJOUKQGT-UHFFFAOYSA-N

> <FORMULA>
C47H49NO18

> <MOLECULAR_WEIGHT>
915.898

> <EXACT_MASS>
915.294963742

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.49411743780645

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-yl benzoate

> <JCHEM_LOGP>
3.998609163333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.665193980860149

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118354007173306

> <JCHEM_POLAR_SURFACE_AREA>
252.74999999999994

> <JCHEM_REFRACTIVITY>
219.10789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-24-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.094   4.966   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.660   4.241   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.938   5.638   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.526   2.522   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.898   0.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.683   0.964   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.931  -0.415   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.590  -0.452   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.124   0.398   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.767   0.438   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.053   1.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.381   2.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.369   4.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.030   5.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.702   4.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.713   2.755   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.276  -1.677   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.656  -0.718   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.294   0.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.910   2.459   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.100   2.265   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.671   2.252   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.899   1.270   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.702   2.694   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.768  -0.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.931   0.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.387   0.472   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.680  -1.040   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.517  -2.050   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.061  -1.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.739  -3.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.007  -4.128   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.828  -4.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.749  -5.727   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.497  -5.216   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.952  -6.772   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.934  -5.377   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.671  -4.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.123  -4.645   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.152  -6.648   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.507  -8.331   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.308  -9.736   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.741  -9.320   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.871  -3.459   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.580  -4.225   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.633  -5.579   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.241  -7.360   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -5.199  -5.084   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.212  -6.244   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.723  -5.945   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.220  -4.488   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.207  -3.329   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.696  -3.627   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.350  -1.992   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -1.738  -3.083   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -1.638  -4.829   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.547  -6.182   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.453  -5.732   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.453  -0.798   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.383  -0.592   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -5.047   0.544   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.690   0.309   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.216   1.793   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       2.187  -2.950   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.486  -3.715   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       3.500  -2.109   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   59                                                  
CONECT    6    5    7   19                                                  
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   18   54   64                                             
CONECT   18   17   19                                                       
CONECT   19   18    6   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   64                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   44   17   55   59                                             
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54    5   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   38   17   65   66                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Value	Source
18,20,21,22-Tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0,.0,.0,]pentacosa-7(12),8,10-trien-24-yl benzoic acid	Generator

Chemical Formula

C₄₇H₄₉NO₁₈

Average Mass

915.8980 Da

Monoisotopic Mass

915.29496 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1C(C)C(=O)OC2C(OC(C)=O)C(OC(=O)C3=CC=CC=C3)C3(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4C(OC(=O)C5=CC=CC=C5)C3(OC4(C)COC(=O)C3=CC=CN=C13)C2(C)O

InChI Identifier

InChI=1S/C47H49NO18/c1-23-24(2)40(53)63-37-35(60-26(4)50)39(64-42(55)30-18-13-10-14-19-30)46(65-28(6)52)38(61-27(5)51)34(59-25(3)49)32-36(62-41(54)29-16-11-9-12-17-29)47(46,45(37,8)57)66-44(32,7)22-58-43(56)31-20-15-21-48-33(23)31/h9-21,23-24,32,34-39,57H,22H2,1-8H3

InChI Key

BSWSCSMJOUKQGT-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
Euonymus laxiflorus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Evoninate alkaloid
Benzoate ester
Benzoic acid or derivatives
Pyridine carboxylic acid
Benzoyl
Oxepane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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

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

162843061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate (NP0216263)

MOL for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D MOL for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D SDF for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D-SDF for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

PDB for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D PDB for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

SMILES for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

INCHI for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

Structure for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)

3D Structure for NP0216263 (18,20,21,22-tetrakis(acetyloxy)-19-(benzoyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-24-yl benzoate)