NP-MRD: Showing NP-Card for 13,29-dimethyl (1r,3r,6r,14r,17r,19r,22r,30r)-9,25-dimethoxy-4,20,35,41-tetraoxo-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 (NP0230156)

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Record Information

Version

2.0

Created at

2022-09-06 10:31:21 UTC

Updated at

2022-09-06 10:31:21 UTC

NP-MRD ID

NP0230156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,29-dimethyl (1r,3r,6r,14r,17r,19r,22r,30r)-9,25-dimethoxy-4,20,35,41-tetraoxo-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-4,20,35,41-tetraoxo-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-4,20,35,41-tetraoxo-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


  Mrv1652309062212312D          

 60 70  0  0  1  0            999 V2000
   13.9548    2.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6395    3.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533    3.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    4.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7542    3.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2935    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3755   -0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4968    2.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    2.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4782    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0406    4.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5962    5.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1706    4.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2665    5.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3380    5.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    5.6589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4758    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    3.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2010    4.3401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9310    5.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3435    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    4.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    4.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605    3.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2442    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    2.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    3.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118    1.4906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3987    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    2.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6977    1.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9448    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506    2.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    2.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289    0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    1.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    3.1877    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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  5  1  1  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 14 47  1  0  0  0  0
 42 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 53  1  0  0  0  0
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 54 55  1  0  0  0  0
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 56 57  1  0  0  0  0
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 56 59  1  0  0  0  0
 59 60  2  0  0  0  0
 53 60  1  0  0  0  0
 31 60  1  1  0  0  0
M  END

     RDKit          3D

104114  0  0  0  0  0  0  0  0999 V2000
    4.1344    2.5458    3.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.5291    2.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    1.8670    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    3.0810    1.5264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    0.8234    0.7789 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675   -0.5364    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -1.1998    2.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697   -2.5716    1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772   -3.3039    0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474   -4.6766    0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297   -5.3291    1.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -2.6002   -0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646   -1.2313   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773   -0.3455   -1.0306 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8245   -0.6931   -2.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.3948   -3.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399    1.0030   -3.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    1.3799   -5.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.5929   -6.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608    2.8187   -5.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    3.2913   -3.8935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    2.1833   -2.9600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2517    2.4285   -2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    1.6650   -1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    0.9903   -0.5241 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863    1.9553   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8462    2.2421   -1.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    1.3456    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    1.1393    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051    1.1188   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    0.5361   -0.1674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6318    0.5913   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -0.4523   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7579   -1.7992   -2.2361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -2.5326   -3.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9896   -2.0982   -4.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544   -3.8562   -3.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -3.9946   -1.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093   -2.7223   -1.1907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1324   -2.1815   -0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781   -1.2474    0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249   -0.7807    0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1554   -1.7968    0.1261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9565   -3.0371   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.5757   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -2.5968   -1.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945   -0.6303   -1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9028   -0.3579    1.8782 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006   -0.8763    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -1.9173    3.0284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2366   -0.1748    4.2081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5370   -0.6864    5.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.8466    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3028    1.4642    3.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0244    2.6211    2.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    3.1835    1.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    4.3697    1.4583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5192    5.0029    2.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    2.5755    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    1.4160    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092    2.5453    4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594    3.5158    3.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5155    2.3214    4.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414   -0.6648    2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -3.0914    2.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -6.4308    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -5.1275    2.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -4.9420    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -3.2106   -0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -1.8311   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351   -0.3633   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -0.7914   -4.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -0.9737   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896    3.3630   -5.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    4.3455   -3.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    3.5470   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5331    0.9994   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2820    3.1778   -1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.5868   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    0.5891   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3301   -0.3261   -2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9728   -0.1127   -3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -4.6654   -3.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8015   -4.8206   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -3.0860    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069   -1.7651   -1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -0.3276    0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026   -1.6638    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5322   -2.1454    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755   -3.7967   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3774   -3.4421    0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.4618    5.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0266    0.1277    5.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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 31 30  1  6
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 55100  1  0
 58101  1  0
 58102  1  0
 58103  1  0
 59104  1  0
M  END


  Mrv1652309062212312D          

 60 70  0  0  1  0            999 V2000
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   13.6395    3.4798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533    3.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    4.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7542    3.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2935    2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8774    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8679    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    0.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3755   -0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4968    2.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    2.8960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4782    3.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0406    4.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5962    5.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1706    4.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4758    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8300    4.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    3.7450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2010    4.3401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9310    5.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3435    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6294    4.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5623    4.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0605    3.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2442    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5387    3.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5273    2.3063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6949    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997    3.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    1.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0118    1.4906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3987    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8662    1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3246    2.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6977    1.5905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9448    1.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5322    0.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506    2.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917    2.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9287    1.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    1.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289    0.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    1.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    1.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1707    0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    2.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2041    3.1877    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
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 21 22  1  0  0  0  0
 22 17  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  5  1  1  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 39 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 14 47  1  0  0  0  0
 42 48  1  1  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  2  0  0  0  0
 53 60  1  0  0  0  0
 31 60  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0230156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1C2=CC=C(OC)C=C2[C@]23CCN4C(=O)C=C[C@]44CC[C@]12[C@@H](C4)C(=O)O[C@@]12CCN4C(=O)C=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/C44H44N4O12/c1-55-25-5-7-31-27(21-25)43-17-19-45-33(49)9-11-39(45)13-15-41(43,47(31)37(53)57-3)29(23-39)36(52)60-44-18-20-46-34(50)10-12-40(46)14-16-42(44,30(24-40)35(51)59-43)48(38(54)58-4)32-8-6-26(56-2)22-28(32)44/h5-12,21-22,29-30H,13-20,23-24H2,1-4H3/t29-,30-,39+,40+,41+,42+,43+,44+/m0/s1

> <INCHI_KEY>
UTJFFMVUGYBKNI-HRZCGUKCSA-N

> <FORMULA>
C44H44N4O12

> <MOLECULAR_WEIGHT>
820.852

> <EXACT_MASS>
820.295572873

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.61876172646912

> <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-4,20,35,41-tetraoxo-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>
2.178650613333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.19405594878288857

> <JCHEM_POLAR_SURFACE_AREA>
170.75999999999996

> <JCHEM_REFRACTIVITY>
208.63199999999992

> <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-4,20,35,41-tetraoxo-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                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      25.382  -4.721   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      23.825  -4.315   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      22.981  -2.896   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      24.579  -2.601   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      21.549  -1.928   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      20.566  -3.124   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.299  -4.641   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.852  -5.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.672  -4.178   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.429  -5.247   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.914  -6.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.939  -2.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.386  -2.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.584  -0.500   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.953   0.657   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.289   1.637   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      23.861   2.469   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      24.584   3.885   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.164   4.154   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.831   5.255   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.504   4.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.496   2.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.359   1.298   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.687  -0.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.050  -0.362   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.078   1.304   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.880   2.734   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.071   2.585   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.629   3.005   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      18.149   3.891   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      16.546   3.888   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.795   5.424   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.090   5.434   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      12.836   4.287   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      11.513   5.172   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.262   6.286   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.231   4.285   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.799   2.937   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.576   2.349   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.343   1.123   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.412   1.795   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.600   2.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.080   0.589   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.447   0.910   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.358  -0.378   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.221  -1.567   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      17.958  -0.487   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      14.429   3.137   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      12.259   3.706   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      11.598   2.029   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.520   5.656   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      14.279   6.673   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.935   3.117   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.241   1.742   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.704   1.656   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.860   2.944   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.632   2.058   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.248   0.916   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.553   4.319   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.091   4.406   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   25                                                  
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   25   47                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   23   27                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    5   14   26                                             
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   42   60                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34   40   44                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   31   43   48                                             
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   14                                                       
CONECT   48   42   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48   54   60                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   56   60                                                       
CONECT   60   59   53   31                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  140    0
END

View in JSmol

Synonyms

Value	Source
13,29-Dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20,35,41-tetraoxo-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

C₄₄H₄₄N₄O₁₂

Average Mass

820.8520 Da

Monoisotopic Mass

820.29557 Da

IUPAC Name

13,29-dimethyl (1R,3R,6R,14R,17R,19R,22R,30R)-9,25-dimethoxy-4,20,35,41-tetraoxo-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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)N1C2=CC=C(OC)C=C2[C@]23CCN4C(=O)C=C[C@]44CC[C@]12[C@@H](C4)C(=O)O[C@@]12CCN4C(=O)C=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/C44H44N4O12/c1-55-25-5-7-31-27(21-25)43-17-19-45-33(49)9-11-39(45)13-15-41(43,47(31)37(53)57-3)29(23-39)36(52)60-44-18-20-46-34(50)10-12-40(46)14-16-42(44,30(24-40)35(51)59-43)48(38(54)58-4)32-8-6-26(56-2)22-28(32)44/h5-12,21-22,29-30H,13-20,23-24H2,1-4H3/t29-,30-,39+,40+,41+,42+,43+,44+/m0/s1

InChI Key

UTJFFMVUGYBKNI-HRZCGUKCSA-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
Dicarboxylic acid or derivatives
Benzenoid
Carbamic acid ester
Tertiary carboxylic acid amide
Pyrroline
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Carbonic acid derivative
Carboxylic acid derivative
Ether
Oxacycle
Azacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
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
logP	2.18	ChemAxon
pKa (Strongest Basic)	0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	170.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	208.63 m³·mol⁻¹	ChemAxon
Polarizability	82.62 Å³	ChemAxon
Number of Rings	11	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163077012

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]