NP-MRD: Showing NP-Card for (1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate (NP0212889)

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Record Information

Version

2.0

Created at

2022-09-05 11:41:41 UTC

Updated at

2022-09-05 11:41:42 UTC

NP-MRD ID

NP0212889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate

Description

Laevisine B belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. Based on a literature review very few articles have been published on Laevisine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213412D          

 61 66  0  0  1  0            999 V2000
   -0.0493    0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9496   -0.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -1.4440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5639   -0.6013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3094    0.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7921    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    0.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369    0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401    1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    1.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.0724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3197    0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503    2.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1029    2.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -0.3359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189    0.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    1.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    1.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7660    0.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0185   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8227   -1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6325   -1.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9009   -2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -3.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5496   -2.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2813   -2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   -2.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7361   -3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8385   -3.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -3.0816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8605   -3.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -2.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894   -1.7291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2368   -2.4277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4361   -2.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4453   -3.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -2.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -3.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2403   -2.8791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0255   -3.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1508   -4.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322   -5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917   -5.4467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179   -2.0413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9834   -2.2854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7789   -2.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -1.1608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9392   -1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670   -0.6114    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  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  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 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
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 48 43  1  1  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  1  6  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 42 59  1  0  0  0  0
 22 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  6  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
   -4.7171    0.6605    3.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    0.2875    1.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163   -0.0267    0.9048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.2665    1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -0.0710   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -0.0172   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7154    1.3572   -0.2284 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6737    2.2884   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    3.3018   -1.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958    3.4464   -1.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4390    4.2164   -2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7433    4.0817   -1.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753    4.9829   -2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096    5.9743   -3.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0256    6.0632   -3.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    5.2235   -3.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    1.8337    1.1915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6315    2.3257    1.8217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    3.6521    2.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    4.1553    2.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    4.4757    1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.8888    2.0401 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6598    0.9965    1.7328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    1.6493    2.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554    2.8821    2.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    0.8469    2.6236 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6535    1.5371    3.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.4116    1.4703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.4764    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536   -1.3937   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576   -0.9377   -0.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726   -1.6346   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -2.9179   -1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -3.4067   -1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -2.6728   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -3.2797   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -4.5620   -0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0819   -2.7453   -0.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -1.8888   -0.8285 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9673   -1.6884   -2.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9226   -0.7548   -0.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.9231    0.4360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6446   -2.3831    0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1288   -3.0909    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -4.0932    2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2714   -4.8869    3.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -4.3864    1.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -2.6134   -1.0677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9545   -1.9435   -2.0025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2405   -2.5085   -1.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849   -3.0632   -2.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -3.6143   -2.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4951   -3.0807   -4.0326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0996   -0.4407   -1.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1234    0.2435   -2.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4302    0.8750   -3.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.5981   -4.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185    0.8178   -4.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.5539    1.8618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1444   -0.9702    2.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -1.3205    2.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8257    0.5974    3.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915   -0.1670    3.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652    1.5985    3.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1365    0.7580   -0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -0.9671   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    1.4915   -0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    3.3192   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193    4.9225   -1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334    6.6880   -3.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    5.2795   -3.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1772    2.7480    1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2556    5.2207    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    4.1358    3.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    3.4824    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    1.1261    3.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.0765    3.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6422    1.0419    3.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.3809    4.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080    2.6307    3.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0497    1.3557    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    0.0107    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.1505   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.1510    1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0324   -1.1613   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4892   -3.4675   -2.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124   -4.4325   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -0.6881   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -2.3915   -2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -1.9955   -3.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6748   -2.6979    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -5.8677    2.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4062   -5.0917    3.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -4.3217    3.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61107  1  0
M  END


  Mrv1652309052213412D          

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 30 35  1  0  0  0  0
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 51 53  2  0  0  0  0
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 22 59  1  0  0  0  0
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 59 61  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0212889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2=NC=CC=C2C(=O)O[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(C)=O)[C@H](OC1=O)[C@]4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N2O18/c1-19-13-14-27-26(12-10-16-43-27)37(51)60-39(8)28-29(54-21(3)45)33(57-24(6)48)40(18-53-20(2)44)34(59-36(50)25-11-9-15-42-17-25)30(55-22(4)46)32(58-35(19)49)38(7,52)41(40,61-39)31(28)56-23(5)47/h9-12,15-17,19,28-34,52H,13-14,18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33+,34+,38+,39-,40-,41+/m1/s1

> <INCHI_KEY>
UFXJYOXEXRSFMV-OUHYDMARSA-N

> <FORMULA>
C41H46N2O18

> <MOLECULAR_WEIGHT>
854.815

> <EXACT_MASS>
854.274562649

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
83.03053099574751

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,17S,18R,19R,20R,21R,22R,23R,24R,25S)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{6,11}]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate

> <JCHEM_LOGP>
0.33050330666666217

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.73037848610588

> <JCHEM_PKA_STRONGEST_BASIC>
3.349799802866833

> <JCHEM_POLAR_SURFACE_AREA>
265.63999999999993

> <JCHEM_REFRACTIVITY>
196.78770000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,17S,18R,19R,20R,21R,22R,23R,24R,25S)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{6,11}]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate

> <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      -0.092   1.210   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.095  -0.415   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.380  -1.234   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.772  -1.053   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.340  -1.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977  -2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.786  -1.122   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.311   0.597   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.153   1.829   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.231   3.430   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.479   1.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.521   0.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.002   0.713   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.568   2.145   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.611   3.351   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.913   3.125   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.995  -0.135   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.197   1.565   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.524   3.241   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.881   4.777   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.659   4.345   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.478  -0.627   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.622   0.486   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.907   1.394   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.235   2.975   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.463   1.265   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.440   2.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.630   0.229   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.101  -1.262   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.736  -2.788   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.247  -3.083   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      14.748  -4.539   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.738  -5.701   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.226  -5.406   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.725  -3.950   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.419  -4.876   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.707  -6.502   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.032  -5.639   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.432  -5.752   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.206  -7.359   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.823  -4.179   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.514  -3.228   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.042  -4.532   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.547  -4.408   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.004  -5.211   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.698  -6.723   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.419  -5.411   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.763  -5.827   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.182  -5.374   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.781  -7.194   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.015  -8.902   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.100 -10.073   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.971 -10.167   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.767  -3.811   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.836  -4.266   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       0.207  -5.431   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.685  -6.811   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.454  -5.169   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.680  -2.167   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.220  -2.470   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.898  -1.141   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   42   54                                             
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   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   59                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   48                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41    6   43   59                                             
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   39   49                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49    6   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   42   22   60   61                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₆N₂O₁₈

Average Mass

854.8150 Da

Monoisotopic Mass

854.27456 Da

IUPAC Name

(1S,3S,17S,18R,19R,20R,21R,22R,23R,24R,25S)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{6,11}]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCC2=NC=CC=C2C(=O)O[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(C)=O)[C@H](OC1=O)[C@]4(C)O

InChI Identifier

InChI=1S/C41H46N2O18/c1-19-13-14-27-26(12-10-16-43-27)37(51)60-39(8)28-29(54-21(3)45)33(57-24(6)48)40(18-53-20(2)44)34(59-36(50)25-11-9-15-42-17-25)30(55-22(4)46)32(58-35(19)49)38(7,52)41(40,61-39)31(28)56-23(5)47/h9-12,15-17,19,28-34,52H,13-14,18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33+,34+,38+,39-,40-,41+/m1/s1

InChI Key

UFXJYOXEXRSFMV-OUHYDMARSA-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 pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
Ketal
Oxepane
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.33	ChemAxon
pKa (Strongest Acidic)	12.73	ChemAxon
pKa (Strongest Basic)	3.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	265.64 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	196.79 m³·mol⁻¹	ChemAxon
Polarizability	83.03 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028444

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

100933785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate (NP0212889)

MOL for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

3D MOL for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

3D SDF for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

3D-SDF for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

PDB for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

3D PDB for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

SMILES for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

INCHI for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

Structure for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)

3D Structure for NP0212889 ((1s,3s,17s,18r,19r,20r,21r,22r,23r,24r,25s)-18,21,22,24-tetrakis(acetyloxy)-20-[(acetyloxy)methyl]-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁶,¹¹]pentacosa-6,8,10-trien-19-yl pyridine-3-carboxylate)