NP-MRD: Showing NP-Card for (1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate (NP0206657)

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Record Information

Version

2.0

Created at

2022-09-05 02:59:11 UTC

Updated at

2022-09-05 02:59:11 UTC

NP-MRD ID

NP0206657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,16,17,18-tetrakis(acetyloxy)-13-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on (1R,2S,4S,5S,7R,8S,9R,11R,12S,13R,14R,16S,17R,18S)-4,16,17,18-tetrakis(acetyloxy)-13-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]Octadecan-5-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204592D          

 57 64  0  0  1  0            999 V2000
   -1.0157    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    0.8585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1604    1.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6798    2.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448    3.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    0.7362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9630    1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7818    0.3873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1780    0.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -1.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360   -1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014   -1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6507   -1.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7693   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324   -0.4169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3436   -0.6846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2370   -1.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315   -3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264   -2.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.0230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4961    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -0.1010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9960   -0.9631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911   -2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.2561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6709   -0.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4197   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012   -0.6279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017   -2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960   -2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -3.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097   -3.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829    1.2101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8789    2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7904    1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    2.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.1603    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4942    1.7095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5682    1.6410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0899    2.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5400    3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    2.2007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072    1.2511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20  2  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26  8  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 46 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 27  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 49 55  1  6  0  0  0
 55 56  1  0  0  0  0
 57 55  1  1  0  0  0
  9 57  1  6  0  0  0
 27 57  1  0  0  0  0
M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
   -3.7608    0.0355   -3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.2738   -2.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250   -1.6955   -2.0655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5541   -2.4673   -1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -3.4915   -2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1578   -4.3405   -2.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603   -3.7455   -3.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -1.6821   -0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9643   -0.9254    0.2788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6001    0.3475   -0.0761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4421    1.4361    0.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5604    2.0473    1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    1.5370    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5202    3.1922    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    3.7064    2.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398    4.7968    3.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    5.3981    3.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    4.8969    3.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    3.8173    2.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786    0.7323   -1.4703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6852    0.4657   -1.7402 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0764    1.6059   -1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4456    3.5698   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2075   -0.8194   -1.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5268   -0.0320    0.5096 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3665    1.3314    0.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7290    0.7301   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1125    1.4559   -1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    1.1143   -2.3421 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    2.5809   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3840    3.2580   -2.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659    4.3384   -2.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    4.7057   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    4.0223    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    2.9553    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -1.6274    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2878   -2.5417    0.8255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7555   -3.9584    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -2.6394    2.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -3.1527    2.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0162   -2.3381    0.1430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1701   -3.0246    0.7255 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5707   -2.1379    1.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9613   -2.0576   -2.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9556   -5.4125   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204   -4.1619   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9919   -4.0062   -2.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -1.6074    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7198    0.1046   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513    3.2579    2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6644    5.2082    3.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5595    6.2569    4.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    5.3827    3.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4408    3.4352    2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203    1.7612   -1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    0.3647   -2.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3874   -1.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993    3.6993   -2.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    4.4777   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3852   -1.3734   -1.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3570    4.0513    1.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5214   -0.4551   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679    2.9647   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4873    4.8263   -3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4785    5.5430   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9857   -2.0958   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8918   -3.8944   -0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4692   -2.2899    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0006   -4.0649    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42 86  1  0
M  END


  Mrv1652309052204592D          

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 37 38  2  0  0  0  0
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 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 33 43  1  0  0  0  0
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 44 45  1  1  0  0  0
 44 46  1  6  0  0  0
 46 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 27  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  8 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
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 57 55  1  1  0  0  0
  9 57  1  6  0  0  0
 27 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206657

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H45NO13/c1-20-28-31(57-40(51)26-16-12-9-13-17-26)29-35-43-33(41(6,19-45)18-27(37(43)54-23(4)48)56-39(50)25-14-10-8-11-15-25)30(44(35)7)38(55-24(5)49)42(29,36(20)53-22(3)47)34(43)32(28)52-21(2)46/h8-17,19,27-38H,1,18H2,2-7H3/t27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,37+,38-,41-,42-,43?/m0/s1

> <INCHI_KEY>
FLSBFMBABBMGJC-COPNRPJASA-N

> <FORMULA>
C43H45NO13

> <MOLECULAR_WEIGHT>
783.827

> <EXACT_MASS>
783.289090513

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
78.8878277898511

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
2.714711280333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.335007085180251

> <JCHEM_POLAR_SURFACE_AREA>
178.11

> <JCHEM_REFRACTIVITY>
195.7635

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 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      -1.896   0.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.189   0.275   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.717   1.603   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.299   2.994   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.437   4.357   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.136   4.093   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.577   6.237   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.492   1.374   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.798   2.456   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.459   0.723   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.332   1.332   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.883  -0.479   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.429  -1.881   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.091  -1.265   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.307  -2.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.736  -3.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.948  -2.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.731  -0.890   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.303  -0.315   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.994  -0.778   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.508  -1.278   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.309  -2.975   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.675  -4.617   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.112  -6.203   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.236  -5.391   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.414   0.043   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.659   1.066   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.689  -0.189   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.593  -1.798   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.585  -3.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.890  -4.122   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.153  -4.981   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.225  -0.478   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.719  -1.312   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.117  -2.095   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.389  -1.172   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.083  -3.756   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.566  -4.172   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.947  -5.664   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.845  -6.740   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.362  -6.324   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.981  -4.832   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.088   0.829   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.435   2.259   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.241   3.864   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.942   3.047   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.665   4.485   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.859   2.166   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.656   3.191   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.927   3.063   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.034   4.589   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.872   5.788   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.641   5.515   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.008   7.439   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       3.558   4.108   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       4.416   5.509   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.560   2.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    3    9   26   50                                             
CONECT    9    8   10   57                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10    2   21                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21    8   27                                                  
CONECT   27   26   28   48   57                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
CONECT   43   33   44                                                       
CONECT   44   43   45   46   48                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46                                                            
CONECT   48   44   27   49                                                  
CONECT   49   48   50   55                                                  
CONECT   50   49    8   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   49   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    9   27                                                  
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₃H₄₅NO₁₃

Average Mass

783.8270 Da

Monoisotopic Mass

783.28909 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C43H45NO13/c1-20-28-31(57-40(51)26-16-12-9-13-17-26)29-35-43-33(41(6,19-45)18-27(37(43)54-23(4)48)56-39(50)25-14-10-8-11-15-25)30(44(35)7)38(55-24(5)49)42(29,36(20)53-22(3)47)34(43)32(28)52-21(2)46/h8-17,19,27-38H,1,18H2,2-7H3/t27-,28-,29+,30+,31-,32+,33+,34+,35+,36-,37+,38-,41-,42-,43?/m0/s1

InChI Key

FLSBFMBABBMGJC-COPNRPJASA-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

Villanovane, atisane, trachylobane or helvifulvane diterpenoid
Hexacarboxylic acid or derivatives
Diterpenoid
Atisane diterpenoid
Benzoate ester
Azaspirodecane
Alkaloid or derivatives
Isoindole or derivatives
Isoindoline
Benzoic acid or derivatives
Benzoyl
Azepane
Benzenoid
N-alkylpyrrolidine
Piperidine
Monocyclic benzene moiety
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aldehyde
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	2.71	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	178.11 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.76 m³·mol⁻¹	ChemAxon
Polarizability	78.89 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163185132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate (NP0206657)

MOL for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D MOL for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D SDF for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D-SDF for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

PDB for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D PDB for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

SMILES for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

INCHI for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

Structure for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)

3D Structure for NP0206657 ((1r,2s,4s,5s,7r,8s,9r,11r,12s,13r,14r,16s,17r,18s)-4,16,17,18-tetrakis(acetyloxy)-5-(benzoyloxy)-7-formyl-7,10-dimethyl-15-methylidene-10-azahexacyclo[7.7.1.1²,¹⁴.0¹,¹².0³,⁸.0³,¹¹]octadecan-13-yl benzoate)