NP-MRD: Showing NP-Card for (1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate (NP0321116)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 23:08:52 UTC

Updated at

2022-09-11 23:08:52 UTC

NP-MRD ID

NP0321116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201082D          

 63 68  0  0  1  0            999 V2000
    4.4677   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0482    0.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4191   -0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1138    1.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.9682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7220    1.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6251    1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2230    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7458    3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3748   -1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -1.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -3.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -3.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2604    0.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1929    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    1.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0243   -0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6682    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    2.6812    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
  6  5  1  1  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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 50 61  1  0  0  0  0
 20 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  6  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -6.2561   -3.2558   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2493   -2.3159   -1.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1823   -1.9504   -2.9972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3037   -1.7892   -0.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.8623   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4364   -0.4649   -0.2811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3635    0.1495    0.7048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7390   -0.1428    0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543   -0.8250    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9016   -1.0960    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8952   -1.2198    2.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311    1.6348    0.8855 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5340    2.2536    0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    2.9286    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6157    3.5965    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735    3.0390    2.5510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    2.3789    0.2341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9864    1.7844   -1.1667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1479    2.6090   -1.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    0.5064   -0.7392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5375    0.9004    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9230    2.0438    0.8954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0772    1.7745    2.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    3.2370    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    3.2329   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    4.0360   -0.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    4.4298   -2.1012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777    4.5904   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    5.8816   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4937    6.4937   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3967    5.7859    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    4.5442    0.5289 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065    3.9216    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7672    2.5394    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148    1.4873   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6822    0.1027    0.0717 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9448    0.1902    1.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -0.7872    0.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635   -1.0901   -0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7613   -0.5134   -1.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8359   -2.0168   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244   -2.2663   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -3.1606   -0.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9142   -3.8185    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9255   -3.5824    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8944   -2.6803    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771   -0.3822   -1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.0001   -2.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.0692   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.2382   -1.1185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2985   -1.7738    0.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1191   -3.1193    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162   -3.5769    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -5.0358    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -2.8072    2.3156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7917   -1.7556    0.1836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4107   -2.9166   -0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708   -3.8531    0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -5.0818   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -3.5842    1.6734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -0.0718   -1.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8892   -0.2881   -3.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6292    0.8910   -1.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2925   -2.8733   -1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544   -4.2487   -1.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0996   -3.4726   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973   -1.5301   -2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9052   -0.0581   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -0.3452    1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1707   -0.9102    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5354   -0.4106    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1908   -2.1250    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917    1.8494    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8228    4.4918    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    2.9045    0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003    3.8600   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641    3.4410    0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.7099   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    3.0797   -2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042    0.7474    2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6570    2.5591    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    1.9285    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    3.3693    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    4.1286    0.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5824    6.4623   -1.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    7.4922   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3712    6.2240    0.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7580    2.3670    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    2.4406    1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    1.4054   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    1.8507   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202   -0.8611    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560    0.7377    2.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    0.5129    1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7749   -1.7421   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5899   -3.2933   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7277   -4.5179    0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008   -4.1141    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -2.5438    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2864   -2.0155   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.2337    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1473   -5.1450    1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -5.4061    0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -5.5890    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180   -1.7899    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -5.9134    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860   -5.3765    0.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219   -4.9776   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8588   -1.3687   -3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.1563   -3.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    0.2240   -3.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    1.3479   -2.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  6  5  1  6
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  1
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  1
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 36 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 50 61  1  0
 61 62  1  0
 61 63  1  6
 20  6  1  0
 61 20  1  0
 56  6  1  0
 22 17  1  0
 33 28  1  0
 46 41  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  5 67  1  0
  5 68  1  0
  7 69  1  1
 10 70  1  0
 10 71  1  0
 10 72  1  0
 12 73  1  1
 15 74  1  0
 15 75  1  0
 15 76  1  0
 17 77  1  6
 18 78  1  6
 19 79  1  0
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 29 85  1  0
 30 86  1  0
 31 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 42 95  1  0
 43 96  1  0
 44 97  1  0
 45 98  1  0
 46 99  1  0
 50100  1  6
 51101  1  1
 54102  1  0
 54103  1  0
 54104  1  0
 56105  1  1
 59106  1  0
 59107  1  0
 59108  1  0
 62109  1  0
 62110  1  0
 62111  1  0
 63112  1  0
M  END


  Mrv1652309122201082D          

 63 68  0  0  1  0            999 V2000
    4.4677   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -1.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447    0.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    0.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0482    0.5696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4191   -0.2797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920   -1.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379   -1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.1520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1138    1.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    1.9682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7220    1.7926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6251    1.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0258    1.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2230    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.7399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7458    3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    3.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877    3.1883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872    1.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799    1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    0.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7828    0.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    0.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.4172    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3748   -1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310   -1.4525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -3.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070   -2.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220   -3.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -3.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    0.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3901   -0.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    0.7461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237    1.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2604    0.3852    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1929    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    0.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545    1.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    0.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0243   -0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332   -2.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457   -1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    1.8325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6682    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    2.6812    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
  6  5  1  1  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  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 51 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 50 61  1  0  0  0  0
 20 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0321116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(=O)C3=CC=CC=C3)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(50)43(42)41(8,54)33(31(58-23(3)47)35(42)60-25(5)49)61-38(53)39(6,62-36(51)26-13-10-9-11-14-26)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3/t29?,30-,31+,32?,33+,34-,35+,39+,40+,41+,42-,43+/m1/s1

> <INCHI_KEY>
VMWSZLNWXFHOTG-QFCRRUJASA-N

> <FORMULA>
C43H49NO19

> <MOLECULAR_WEIGHT>
883.853

> <EXACT_MASS>
883.289878362

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
86.78876263163438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,15S,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate

> <JCHEM_LOGP>
0.7314916069999978

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.646955922391435

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.664339356530085

> <JCHEM_PKA_STRONGEST_BASIC>
2.714854837251238

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
205.12459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,15S,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate

> <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       8.340  -0.531   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.517  -0.693   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.716  -2.201   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.993   0.492   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.257   0.250   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.253   1.510   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.823   1.063   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.516  -0.522   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.465  -2.346   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.231  -2.937   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.040  -3.632   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.189   2.150   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.812   3.537   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.243   3.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.184   5.117   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.979   4.295   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.586   3.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.214   3.346   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.034   2.026   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.915   3.142   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.283   4.802   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.922   5.114   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.259   6.633   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.344   5.903   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.934   5.852   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.802   4.512   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.750   5.951   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.189   2.954   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.669   3.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.778   2.312   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.408   0.817   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.928   0.391   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.819   1.459   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.802   0.118   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.370  -0.654   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.724  -0.779   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.566  -2.023   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.605  -2.711   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.749  -4.720   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.122  -6.197   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.456  -5.049   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.733  -4.188   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.117  -4.863   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.225  -6.400   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.948  -7.261   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.564  -6.585   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.239   0.065   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.728  -0.731   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.906   1.393   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.604   2.222   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.486   0.719   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.227   0.765   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.844   1.145   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.178   0.245   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.768   2.436   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.005   0.299   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -0.045  -1.484   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.374  -2.694   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.369  -4.339   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -2.885  -3.264   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       0.366   3.421   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.247   3.868   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.157   5.005   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                                                       
CONECT    6    5    7   20   56                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    6   21   61                                             
CONECT   21   20   22                                                       
CONECT   22   21   17   23   24                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   47                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   61                                                  
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   51    6   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   50   20   62   63                                             
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₉NO₁₉

Average Mass

883.8530 Da

Monoisotopic Mass

883.28988 Da

IUPAC Name

(1S,3R,15S,18S,19R,20R,21R,22S,23R,24S,25R,26S)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7,9,11-trien-15-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@]11O[C@@]3(C)COC(=O)C3=CC=CN=C3CC[C@](C)(OC(=O)C3=CC=CC=C3)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]1(C)O

InChI Identifier

InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(57-22(2)46)29-32(50)43(42)41(8,54)33(31(58-23(3)47)35(42)60-25(5)49)61-38(53)39(6,62-36(51)26-13-10-9-11-14-26)17-16-28-27(15-12-18-44-28)37(52)56-19-40(29,7)63-43/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3/t29?,30-,31+,32?,33+,34-,35+,39+,40+,41+,42-,43+/m1/s1

InChI Key

VMWSZLNWXFHOTG-QFCRRUJASA-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
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	0.73	ChemAxon
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	205.12 m³·mol⁻¹	ChemAxon
Polarizability	86.79 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate (NP0321116)

MOL for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D MOL for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D SDF for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D-SDF for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

PDB for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D PDB for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

SMILES for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

INCHI for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

Structure for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)

3D Structure for NP0321116 ((1s,3r,15s,18s,19r,20r,21r,22s,23r,24s,25r,26s)-19,20,22,23-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-25,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]hexacosa-7,9,11-trien-15-yl benzoate)