NP-MRD: Showing NP-Card for 2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate (NP0161967)

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Record Information

Version

2.0

Created at

2022-09-02 20:16:53 UTC

Updated at

2022-09-02 20:16:53 UTC

NP-MRD ID

NP0161967

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate

Description

2,7,15-Tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-4-yl pyridine-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 2,7,15-Tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]Hexadec-12-en-4-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501342D          

 57 62  0  0  0  0            999 V2000
    0.1321   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -4.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -5.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -3.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1541   -3.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2913   -2.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -1.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8373   -0.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5329   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005   -0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -1.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -2.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -2.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3013   -1.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -1.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -2.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -3.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254   -4.1803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4581   -3.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -2.1306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235   -2.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5385   -3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2479   -4.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -4.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    0.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    1.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    2.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    2.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    3.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    3.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    2.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
  7 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 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
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 10 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    1.3767    3.3009    3.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    2.1453    3.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1745    1.7133    3.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    1.2641    2.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9495   -0.0619    3.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.1393    2.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.1509    1.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347   -2.4217    0.8103 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699   -2.9865    0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5876   -2.3229    1.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -4.3647    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -4.6601    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -4.5813   -1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -0.2198    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0700    0.2003   -0.8096 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4585    0.1897   -0.6887 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -0.5490   -1.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -0.6173   -1.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -1.1884   -2.5205 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    1.5013   -1.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    2.0481    0.0435 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8424    3.3466    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    1.0951    1.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3695    2.3964   -0.0243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5256    3.4713   -0.9662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    4.7281   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671    4.9347    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    5.8196   -1.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    5.6396   -2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    6.6961   -3.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4335    7.9194   -3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    8.0669   -2.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    7.0623   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241    1.3537   -0.4062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6303    1.8889   -0.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2931    2.2311    0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779    2.7799    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    2.0773    1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.9793   -1.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.3198   -1.8990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3808   -0.0678   -2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4237   -0.5860   -0.4415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7164   -1.9145   -0.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -2.2735    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800   -1.2960    0.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4577   -3.6140    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -4.7478    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2721   -6.0195    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270   -6.1004    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2265   -4.9873    1.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7125   -3.7804    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582    0.0325    0.3058 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0439   -0.7502    0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0837   -2.0788    0.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -3.2337   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -4.5358    0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621   -3.1917   -1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0568    3.9253    4.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3582    3.6264    3.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    1.9580    2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    0.6062    3.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    2.1672    4.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.7142    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.0740    4.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -2.0476    3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1099   -0.6553    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287   -5.0592    0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5185   -5.6222    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863   -3.8188    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626   -4.8143   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097   -5.0228   -1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -5.3430   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8097   -3.6541   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659   -0.4771   -1.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9921   -1.6584   -1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441   -0.3926   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    0.1324   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    4.0412    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    3.8523   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    3.0233    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6757    2.8283    0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    4.6891   -3.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    6.5541   -4.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    8.7380   -4.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3979    1.9616    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7548    3.4919   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9255    3.3050    1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7965    1.7636   -2.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    0.7398   -2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -1.1555   -2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621   -0.9290   -3.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    0.2429   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134    0.7890   -3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.0892   -0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -4.6757   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 60  1  0
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  3 62  1  0
  1 58  1  0
  1 59  1  0
M  END


  Mrv1533004261501342D          

 57 62  0  0  0  0            999 V2000
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    6.2479   -4.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380   -4.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5186   -5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8191   -4.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1330   -0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9801   -1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909   -0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    0.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    0.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1785    1.5935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2283    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    1.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4899    2.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    2.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    3.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754    3.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    2.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912    1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106    0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    1.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5321    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 18  2  0  0  0  0
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 15 20  1  0  0  0  0
  7 20  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 27 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 26 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 49 54  1  0  0  0  0
 10 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OC1C=CC(C2C3(C)OC(OC(C)=O)C12C(OC(C)=O)C1C(OC(=O)C2=CC=CN=C2)C(C)CC1(OC(C)=O)C3OC(=O)C1=CC=CN=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N2O13/c1-21(2)29-14-15-30(53-35(48)22(3)4)42-33(29)40(9,57-39(42)52-25(7)46)38(55-37(50)28-13-11-17-44-20-28)41(56-26(8)47)18-23(5)32(31(41)34(42)51-24(6)45)54-36(49)27-12-10-16-43-19-27/h10-17,19-20,22-23,29-34,38-39H,1,18H2,2-9H3

> <INCHI_KEY>
SZIRICAEOWXPKD-UHFFFAOYSA-N

> <FORMULA>
C42H48N2O13

> <MOLECULAR_WEIGHT>
788.847

> <EXACT_MASS>
788.315639614

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
80.03873350120011

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
4.302030016666665

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.540915549303906

> <JCHEM_POLAR_SURFACE_AREA>
192.81

> <JCHEM_REFRACTIVITY>
197.5473

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       0.247  -9.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.366  -8.040   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.259  -9.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.311  -6.333   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.288  -6.615   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.410  -4.725   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.998  -3.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.631  -2.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.563  -0.862   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.861  -0.033   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.228  -0.744   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.054   0.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.721   2.542   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.770   0.135   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.463  -1.374   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.868  -1.690   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.836  -3.312   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.138  -4.856   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.757  -3.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.296  -2.282   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.822  -2.965   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.787  -4.597   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.883  -6.221   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.207  -7.803   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.588  -6.990   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.106  -2.115   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.446  -2.873   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.681  -3.977   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      10.803  -5.182   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.364  -4.814   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.339  -6.762   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.663  -7.548   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.644  -9.088   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.301  -9.842   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.977  -9.055   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.996  -7.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.582  -1.833   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.163  -2.187   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.943  -0.432   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.413  -0.606   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.667   0.615   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.090   1.444   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.666   2.975   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      11.626   0.914   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.563   0.678   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.661   2.496   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       7.430   4.117   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.515   5.430   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.150   4.518   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.238   6.056   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.613   6.748   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.901   5.903   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      11.813   4.365   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      10.437   3.673   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.446   1.834   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.521   3.467   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.993   2.597   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   55                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14   45                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15    7   11   21                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   40                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   27   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   26   41   45                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   12   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   49                                                       
CONECT   55   10   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
2,7,15-Tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0,.0,]hexadec-12-en-4-yl pyridine-3-carboxylic acid	Generator
2,7,15-Tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₈N₂O₁₃

Average Mass

788.8470 Da

Monoisotopic Mass

788.31564 Da

IUPAC Name

2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate

Traditional Name

2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-4-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OC1C=CC(C2C3(C)OC(OC(C)=O)C12C(OC(C)=O)C1C(OC(=O)C2=CC=CN=C2)C(C)CC1(OC(C)=O)C3OC(=O)C1=CC=CN=C1)C(C)=C

InChI Identifier

InChI=1S/C42H48N2O13/c1-21(2)29-14-15-30(53-35(48)22(3)4)42-33(29)40(9,57-39(42)52-25(7)46)38(55-37(50)28-13-11-17-44-20-28)41(56-26(8)47)18-23(5)32(31(41)34(42)51-24(6)45)54-36(49)27-12-10-16-43-19-27/h10-17,19-20,22-23,29-34,38-39H,1,18H2,2-9H3

InChI Key

SZIRICAEOWXPKD-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Heteroaromatic compound
Tetrahydrofuran
Carboxylic acid ester
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.61	ALOGPS
logP	4.3	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	3.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	192.81 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	197.55 m³·mol⁻¹	ChemAxon
Polarizability	80.04 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate (NP0161967)

MOL for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D MOL for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D SDF for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D-SDF for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

PDB for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D PDB for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

SMILES for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

INCHI for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

Structure for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)

3D Structure for NP0161967 (2,7,15-tris(acetyloxy)-5,9-dimethyl-14-[(2-methylpropanoyl)oxy]-11-(prop-1-en-2-yl)-4-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0³,⁷]hexadec-12-en-8-yl pyridine-3-carboxylate)