NP-MRD: Showing NP-Card for 13,29-dimethyl (1r,3r,6r,14r,17r,19r,22r,30r)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetraazaundecacyclo[20.10.6.6⁶,¹⁷.0¹,³⁶.0³,³⁰.0⁶,¹⁴.0⁷,¹².0¹⁴,¹⁹.0²²,³⁰.0²³,²⁸.0¹⁷,⁴²]tetratetraconta-7,9,11,23,25,27,33,39-octaene-13,29-dicarboxylate (NP0204783)

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Record Information

Version

2.0

Created at

2022-09-05 00:32:23 UTC

Updated at

2022-09-05 00:32:23 UTC

NP-MRD ID

NP0204783

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,29-dimethyl (1r,3r,6r,14r,17r,19r,22r,30r)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetraazaundecacyclo[20.10.6.6⁶,¹⁷.0¹,³⁶.0³,³⁰.0⁶,¹⁴.0⁷,¹².0¹⁴,¹⁹.0²²,³⁰.0²³,²⁸.0¹⁷,⁴²]tetratetraconta-7,9,11,23,25,27,33,39-octaene-13,29-dicarboxylate

Description

13,29-Dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetraazaundecacyclo[20.10.6.6⁶,¹⁷.0¹,³⁶.0³,³⁰.0⁶,¹⁴.0⁷,¹².0¹⁴,¹⁹.0²²,³⁰.0²³,²⁸.0¹⁷,⁴²]Tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate belongs to the class of organic compounds known as indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole. Based on a literature review very few articles have been published on 13,29-dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetraazaundecacyclo[20.10.6.6⁶,¹⁷.0¹,³⁶.0³,³⁰.0⁶,¹⁴.0⁷,¹².0¹⁴,¹⁹.0²²,³⁰.0²³,²⁸.0¹⁷,⁴²]Tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202322D          

 58 68  0  0  1  0            999 V2000
   14.1191    3.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6085    3.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7737    3.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6228    4.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594    3.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3801    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1080    2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4355    0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208    0.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7076    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6799    2.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9475    2.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3270    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6986    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834    4.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1592    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2594    6.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    6.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128    5.4917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5927    5.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6296    4.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0364    3.5354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1229    4.0158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0764    4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2927    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    4.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    3.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    3.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5557    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    1.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4023    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530    2.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7536    1.4472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9405    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6388    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    2.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    1.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    3.1299    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  5  1  1  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 37 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 40 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
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 49 50  1  0  0  0  0
 46 51  1  0  0  0  0
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 54 57  1  0  0  0  0
 57 58  2  0  0  0  0
 51 58  1  0  0  0  0
 30 58  1  1  0  0  0
M  END

     RDKit          3D

106116  0  0  0  0  0  0  0  0999 V2000
    0.7297   -0.2900    4.9638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -0.4380    3.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2948    1.2550    2.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.2175    1.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814   -0.7804    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8043   -1.3779    2.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7236   -2.2907    1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -2.6388    0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6447   -3.5299   -0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   -4.2328    0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388   -2.0302   -0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -1.1203   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668   -0.3538   -0.6636 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9553   -0.1794   -2.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510    0.9062   -2.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    2.2050   -2.6493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5796    2.9280   -3.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    4.3221   -3.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    4.3692   -2.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    3.0157   -1.5192 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5963    2.6245   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2257    1.5368    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    0.9045    0.1739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7540    1.8511   -0.0794 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2945   -0.1831   -4.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5022   -1.5205   -4.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404   -2.3866   -3.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -1.6917   -2.5465 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.9490   -1.7808   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -1.1619    0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5585   -2.0697   -0.3559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4987   -2.2383   -1.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173   -1.7470    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -2.1837    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -1.1416   -0.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -1.2307    1.5848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8157   -2.3776    2.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -2.2585    3.6746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8747   -3.6871    1.9701 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7066    0.0969    2.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7821    1.9498    3.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5327    2.3751    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    1.0188    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4758   -0.2441    5.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566    0.6716    5.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4301   -1.1472   -2.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2834    0.1472   -4.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -1.7488   -5.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9374   -3.4520   -3.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53102  1  0
 56103  1  0
 56104  1  0
 56105  1  0
 57106  1  0
M  END


  Mrv1652309052202322D          

 58 68  0  0  1  0            999 V2000
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   12.6228    4.7377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8594    3.2636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3801    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1080    2.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1357    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5208    0.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9475    2.6342    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.6296    4.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0764    4.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0651    3.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5557    3.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6838    2.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1381    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1423    1.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4023    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315    1.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530    2.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7536    1.4472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9405    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6388    1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    2.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8659    1.8846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2682    0.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8657    2.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7971    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0508    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    1.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233    1.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    3.1299    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
  3  4  2  0  0  0  0
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 29 30  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 37 42  1  0  0  0  0
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 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 40 46  1  1  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  1  0  0  0  0
 46 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
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  2  0  0  0  0
 51 58  1  0  0  0  0
 30 58  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0204783

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1C2=CC=C(OC)C=C2[C@]23CCN4CC=C[C@]44CC[C@]12[C@@H](C4)C(=O)O[C@@]12CCN4CC=C[C@]44CC[C@]1([C@@H](C4)C(=O)O3)N(C(=O)OC)C1=CC=C(OC)C=C21

> <INCHI_IDENTIFIER>
InChI=1S/C44H48N4O10/c1-53-27-7-9-33-29(23-27)43-17-21-45-19-5-11-39(45)13-15-41(43,47(33)37(51)55-3)31(25-39)36(50)58-44-18-22-46-20-6-12-40(46)14-16-42(44,32(26-40)35(49)57-43)48(38(52)56-4)34-10-8-28(54-2)24-30(34)44/h5-12,23-24,31-32H,13-22,25-26H2,1-4H3/t31-,32-,39+,40+,41+,42+,43+,44+/m0/s1

> <INCHI_KEY>
XSZISVNRYUDRTG-PTFHSXDVSA-N

> <FORMULA>
C44H48N4O10

> <MOLECULAR_WEIGHT>
792.886

> <EXACT_MASS>
792.337043762

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
81.86860126060068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,29-dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetraazaundecacyclo[20.10.6.6^{6,17}.0^{1,36}.0^{3,30}.0^{6,14}.0^{7,12}.0^{14,19}.0^{22,30}.0^{23,28}.0^{17,42}]tetratetraconta-7,9,11,23,25,27,33,39-octaene-13,29-dicarboxylate

> <JCHEM_LOGP>
3.674775570666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.84103406527313

> <JCHEM_POLAR_SURFACE_AREA>
136.62

> <JCHEM_REFRACTIVITY>
209.1195999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
13,29-dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetraazaundecacyclo[20.10.6.6^{6,17}.0^{1,36}.0^{3,30}.0^{6,14}.0^{7,12}.0^{14,19}.0^{22,30}.0^{23,28}.0^{17,42}]tetratetraconta-7,9,11,23,25,27,33,39-octaene-13,29-dicarboxylate

> <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      23.761  -4.269   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      24.296  -2.825   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      23.271  -1.589   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.025  -0.070   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      21.715  -1.285   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      21.356  -2.809   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.522  -4.340   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.278  -5.249   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.870  -4.627   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      17.620  -5.612   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      17.724  -7.169   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.704  -3.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.948  -2.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.687  -0.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.362   0.913   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.908   1.832   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      23.641   2.570   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      25.144   3.115   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.870   4.633   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.312   4.793   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.522   3.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.059   1.733   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.745   0.205   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.120   0.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.383   1.992   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.967   3.496   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.122   3.005   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.716   2.386   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      18.091   4.179   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.554   3.754   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.792   5.294   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.099   5.296   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      12.898   4.105   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      11.708   5.153   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.427   4.270   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.686   2.845   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.672   2.152   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.424   0.932   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.264   1.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.673   1.984   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.211   0.403   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.562   0.707   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.460  -0.608   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.503  -2.015   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      18.048  -0.828   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      14.487   2.960   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      12.310   3.591   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.296   2.528   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      12.611   5.321   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.429   6.308   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.977   2.952   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.295   1.571   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.758   1.471   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.903   2.752   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.157   1.741   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.593   0.141   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.585   4.132   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.122   4.232   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   24                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15   24   45                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17   22   26                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5   14   25                                             
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   40   58                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33   38   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   30   41   46                                             
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   14                                                       
CONECT   46   40   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46   52   58                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58                                                       
CONECT   58   57   51   30                                                  
MASTER        0    0    0    0    0    0    0    0   58    0  136    0
END

View in JSmol

Synonyms

Value	Source
13,29-Dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20-dioxo-5,21-dioxa-13,29,36,42-tetraazaundecacyclo[20.10.6.6,.0,.0,.0,.0,.0,.0,.0,.0,]tetratetraconta-7(12),8,10,23(28),24,26,33,39-octaene-13,29-dicarboxylic acid	Generator

Chemical Formula

C₄₄H₄₈N₄O₁₀

Average Mass

792.8860 Da

Monoisotopic Mass

792.33704 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)N1C2=CC=C(OC)C=C2[C@]23CCN4CC=C[C@]44CC[C@]12[C@@H](C4)C(=O)O[C@@]12CCN4CC=C[C@]44CC[C@]1([C@@H](C4)C(=O)O3)N(C(=O)OC)C1=CC=C(OC)C=C21

InChI Identifier

InChI=1S/C44H48N4O10/c1-53-27-7-9-33-29(23-27)43-17-21-45-19-5-11-39(45)13-15-41(43,47(33)37(51)55-3)31(25-39)36(50)58-44-18-22-46-20-6-12-40(46)14-16-42(44,32(26-40)35(49)57-43)48(38(52)56-4)34-10-8-28(54-2)24-30(34)44/h5-12,23-24,31-32H,13-22,25-26H2,1-4H3/t31-,32-,39+,40+,41+,42+,43+,44+/m0/s1

InChI Key

XSZISVNRYUDRTG-PTFHSXDVSA-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 indolecarboxylic acids. Indolecarboxylic acids are compounds containing a carboxylic acid group linked to an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolecarboxylic acids and derivatives

Direct Parent

Indolecarboxylic acids

Alternative Parents

Substituents

Indolecarboxylic acid
Anisole
Alkyl aryl ether
Aralkylamine
Dicarboxylic acid or derivatives
Benzenoid
Carbamic acid ester
Pyrroline
Amino acid or derivatives
Carboxylic acid ester
Lactone
Tertiary aliphatic amine
Tertiary amine
Carbonic acid derivative
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163188575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]