NP-MRD: Showing NP-Card for N-methylwelwitindolinone D isonitrile (NP0001607)

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Record Information

Version

2.0

Created at

2020-09-23 01:58:24 UTC

Updated at

2021-08-10 02:55:38 UTC

NP-MRD ID

NP0001607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-methylwelwitindolinone D isonitrile

Provided By

NPAtlas

Description

N-methylwelwitindolinone D isonitrile is found in Fischerella sp. N-methylwelwitindolinone D isonitrile was first documented in 1999 (PMID: 10217710). Based on a literature review very few articles have been published on (1S,3S,4R,6S,7S)-6-ethenyl-7-isocyano-2,2,6,13-tetramethyl-17-oxa-13-azapentacyclo[6.6.1.1¹,⁴.1³,⁷.0¹²,¹⁵]Heptadeca-8(15),9,11-triene-5,14,16-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 48 52  0  0  0  0            999 V2000
    3.0677    1.0235    2.6253 C   0  5  0  0  0  3  0  0  0  0  0  0
    2.3901    0.6369    1.7710 N   0  3  0  0  0  4  0  0  0  0  0  0
    1.5740    0.1414    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1207   -1.2596    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.8195    2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -1.9501    0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414   -1.4157   -1.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8718   -0.8702   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.5610   -0.4092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9319   -0.2605   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.0378   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.1175   -0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    1.8841   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.6784    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.9754    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.2688    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    2.2611    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.9564    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.6858    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.7745    0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9471   -2.9593   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.5967    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.4782   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.0737   -2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.0088   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4054   -1.1096   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    1.2395   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.4691   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -3.0379    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.3011   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    2.4054    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    2.6840   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    1.2498   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.7591    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.2843    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    2.5115    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.8569   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.2236    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -2.8620   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.5990    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.4105    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.7703    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.0787   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.0394    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.0102   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.9636   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.7820    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.3697   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  3  0  0  0
 18  3  1  0  0  0  0
 25  3  1  0  0  0  0
 20  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 30  1  6  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    3.0677    1.0235    2.6253 C   0  0  0  0  0  3  0  0  0  0  0  0
    2.3901    0.6369    1.7710 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5740    0.1414    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1207   -1.2596    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.8195    2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -1.9501    0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414   -1.4157   -1.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8718   -0.8702   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.5610   -0.4092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9319   -0.2605   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.0378   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.1175   -0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    1.8841   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.6784    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.9754    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.2688    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    2.2611    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.9564    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.6858    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.7745    0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9471   -2.9593   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.5967    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.4782   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.0737   -2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.0088   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4054   -1.1096   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    1.2395   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.4691   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -3.0379    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.3011   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    2.4054    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    2.6840   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    1.2498   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.7591    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.2843    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    2.5115    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.8569   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.2236    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -2.8620   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.5990    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.4105    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.7703    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.0787   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.0394    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.0102   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.9636   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.7820    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.3697   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  6
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  2  3
 18  3  1  0
 25  3  1  0
 20  6  1  0
 19  9  1  0
 19 14  1  0
  6 29  1  6
  7 30  1  6
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  CHG  2   1  -1   2   1
M  END


  Mrv1652306242117433D          

 48 52  0  0  0  0            999 V2000
    3.0677    1.0235    2.6253 C   0  5  0  0  0  3  0  0  0  0  0  0
    2.3901    0.6369    1.7710 N   0  3  0  0  0  4  0  0  0  0  0  0
    1.5740    0.1414    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1207   -1.2596    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.8195    2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -1.9501    0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414   -1.4157   -1.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8718   -0.8702   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.5610   -0.4092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9319   -0.2605   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.0378   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.1175   -0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    1.8841   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.6784    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.9754    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.2688    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    2.2611    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.9564    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.6858    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.7745    0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4424   -1.5967    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.4782   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.0737   -2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.0088   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4054   -1.1096   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    1.2395   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.4691   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -3.0379    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1175    2.6840   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    1.2498   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.7591    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.2843    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    2.5115    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.8569   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.2236    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -2.8620   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.5990    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.4105    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.7703    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.0787   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.0394    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.0102   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.9636   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.7820    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.3697   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  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
  9 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  2  3  0  0  0
 18  3  1  0  0  0  0
 25  3  1  0  0  0  0
 20  6  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
  6 29  1  6  0  0  0
  7 30  1  6  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0001607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])[C@@]1(C(=O)[C@]2([H])O[C@]34C(=O)N(C5=C([H])C([H])=C([H])C(=C35)[C@@]1([N+]#[C-])C(=O)[C@@]2([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N2O4/c1-7-20(4)17(26)15-14-16(25)21(20,23-5)11-9-8-10-12-13(11)22(28-15,19(14,2)3)18(27)24(12)6/h7-10,14-15H,1H2,2-4,6H3/t14-,15+,20+,21+,22-/m0/s1

> <INCHI_KEY>
UIYNCSYDIUPTBP-VQKSPFJLSA-N

> <FORMULA>
C22H20N2O4

> <MOLECULAR_WEIGHT>
376.412

> <EXACT_MASS>
376.142307132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.995514471662545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,4R,6S,7S)-6-ethenyl-7-isocyano-2,2,6,13-tetramethyl-17-oxa-13-azapentacyclo[6.6.1.1^{1,4}.1^{3,7}.0^{12,15}]heptadeca-8(15),9,11-triene-5,14,16-trione

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
0.7766405454573881

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.00801593912448

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.960999813501099

> <JCHEM_PKA_STRONGEST_BASIC>
-4.345131205600648

> <JCHEM_POLAR_SURFACE_AREA>
68.04

> <JCHEM_REFRACTIVITY>
109.2616

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4R,6S,7S)-6-ethenyl-7-isocyano-2,2,6,13-tetramethyl-17-oxa-13-azapentacyclo[6.6.1.1^{1,4}.1^{3,7}.0^{12,15}]heptadeca-8(15),9,11-triene-5,14,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    3.0677    1.0235    2.6253 C   0  0  0  0  0  3  0  0  0  0  0  0
    2.3901    0.6369    1.7710 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5740    0.1414    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1207   -1.2596    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.8195    2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -1.9501    0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414   -1.4157   -1.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8718   -0.8702   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.5610   -0.4092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9319   -0.2605   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.0378   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.1175   -0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    1.8841   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.6784    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.9754    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.2688    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    2.2611    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.9564    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.6858    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.7745    0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9471   -2.9593   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.5967    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.4782   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.0737   -2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.0088   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4054   -1.1096   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    1.2395   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.4691   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -3.0379    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.3011   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    2.4054    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    2.6840   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    1.2498   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.7591    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.2843    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    2.5115    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.8569   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.2236    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -2.8620   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.5990    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.4105    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.7703    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.0787   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.0394    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.0102   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.9636   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.7820    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.3697   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  6
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  2  3
 18  3  1  0
 25  3  1  0
 20  6  1  0
 19  9  1  0
 19 14  1  0
  6 29  1  6
  7 30  1  6
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  CHG  2   1  -1   2   1
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.068   1.024   2.625  0.00  0.00           C-1
HETATM    2  N   UNK     0       2.390   0.637   1.771  0.00  0.00           N+1
HETATM    3  C   UNK     0       1.574   0.141   0.736  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.121  -1.260   1.053  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.437  -1.819   2.082  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.275  -1.950   0.081  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.341  -1.416  -1.306  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.872  -0.870  -1.628  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.525  -0.561  -0.409  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.932  -0.261  -0.628  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.842  -1.038  -0.986  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.115   1.117  -0.356  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.325   1.884  -0.502  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.882   1.678   0.103  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.569   2.975   0.527  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.302   3.269   0.971  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.631   2.261   0.984  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.344   0.956   0.565  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.930   0.686   0.124  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.218  -1.775   0.395  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.947  -2.959  -0.134  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.442  -1.597   1.874  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.428  -0.478  -1.573  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.569  -0.074  -2.713  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.362   0.009  -0.551  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.405  -1.110  -0.373  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.063   1.240  -0.919  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.267   1.469  -0.429  0.00  0.00           C+0
HETATM   29  H   UNK     0       0.502  -3.038   0.139  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.491  -2.301  -1.992  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.619   2.405   0.426  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.117   2.684  -1.254  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.176   1.250  -0.813  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.313   3.759   0.512  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.049   4.284   1.305  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.614   2.511   1.333  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.269  -3.857  -0.041  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.858  -3.224   0.450  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.149  -2.862  -1.217  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.156  -0.599   2.200  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.892  -2.410   2.395  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.519  -1.770   2.066  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.887  -2.079  -0.520  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.919  -1.039   0.585  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.129  -1.010  -1.206  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.621   1.964  -1.581  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.772   0.782   0.244  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.808   2.370  -0.684  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18   25                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   20   29                                             
CONECT    7    6    8   23   30                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   20   19                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   31   32   33                                             
CONECT   14   12   15   19                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19    3                                                  
CONECT   19   18    9   14                                                  
CONECT   20    9   21   22    6                                             
CONECT   21   20   37   38   39                                             
CONECT   22   20   40   41   42                                             
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27    3                                             
CONECT   26   25   43   44   45                                             
CONECT   27   25   28   46                                                  
CONECT   28   27   47   48                                                  
CONECT   29    6                                                            
CONECT   30    7                                                            
CONECT   31   13                                                            
CONECT   32   13                                                            
CONECT   33   13                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   17                                                            
CONECT   37   21                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   26                                                            
CONECT   44   26                                                            
CONECT   45   26                                                            
CONECT   46   27                                                            
CONECT   47   28                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

RDKit          3D

48 52  0  0  0  0  0  0  0  0999 V2000
    3.0677    1.0235    2.6253 C   0  0  0  0  0  3  0  0  0  0  0  0
    2.3901    0.6369    1.7710 N   0  0  0  0  0  4  0  0  0  0  0  0
    1.5740    0.1414    0.7357 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1207   -1.2596    1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -1.8195    2.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752   -1.9501    0.0811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3414   -1.4157   -1.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8718   -0.8702   -1.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5251   -0.5610   -0.4092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9319   -0.2605   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -1.0378   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    1.1175   -0.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255    1.8841   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    1.6784    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.9754    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    3.2688    0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    2.2611    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    0.9564    0.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9302    0.6858    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -1.7745    0.3949 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9471   -2.9593   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.5967    1.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.4782   -1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689   -0.0737   -2.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.0088   -0.5511 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4054   -1.1096   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    1.2395   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.4691   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -3.0379    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -2.3011   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6191    2.4054    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    2.6840   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757    1.2498   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.7591    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492    4.2843    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    2.5115    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -3.8569   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8577   -3.2236    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -2.8620   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -0.5990    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924   -2.4105    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187   -1.7703    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8869   -2.0787   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9192   -1.0394    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.0102   -1.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.9636   -1.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7718    0.7820    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.3697   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  3  2  1  1
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  1  6
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  6
 20 22  1  0
  7 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  6
 27 28  2  3
 18  3  1  0
 25  3  1  0
 20  6  1  0
 19  9  1  0
 19 14  1  0
  6 29  1  6
  7 30  1  6
 13 31  1  0
 13 32  1  0
 13 33  1  0
 15 34  1  0
 16 35  1  0
 17 36  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 26 43  1  0
 26 44  1  0
 26 45  1  0
 27 46  1  0
 28 47  1  0
 28 48  1  0
M  CHG  2   1  -1   2   1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀N₂O₄

Average Mass

376.4120 Da

Monoisotopic Mass

376.14231 Da

IUPAC Name

(1S,3S,4R,6S,7S)-6-ethenyl-7-isocyano-2,2,6,13-tetramethyl-17-oxa-13-azapentacyclo[6.6.1.1^{1,4}.1^{3,7}.0^{12,15}]heptadeca-8(15),9,11-triene-5,14,16-trione

Traditional Name

(1S,3S,4R,6S,7S)-6-ethenyl-7-isocyano-2,2,6,13-tetramethyl-17-oxa-13-azapentacyclo[6.6.1.1^{1,4}.1^{3,7}.0^{12,15}]heptadeca-8(15),9,11-triene-5,14,16-trione

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])[C@@]1(C(=O)[C@]2([H])O[C@]34C(=O)N(C5=C([H])C([H])=C([H])C(=C35)[C@@]1([N+]#[C-])C(=O)[C@@]2([H])C4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H20N2O4/c1-7-20(4)17(26)15-14-16(25)21(20,23-5)11-9-8-10-12-13(11)22(28-15,19(14,2)3)18(27)24(12)6/h7-10,14-15H,1H2,2-4,6H3/t14-,15+,20+,21+,22-/m0/s1

InChI Key

UIYNCSYDIUPTBP-VQKSPFJLSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fischerella sp.	NPAtlas	10217710

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.08	ALOGPS
logP	0.78	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	10.96	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.04 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	109.26 m³·mol⁻¹	ChemAxon
Polarizability	38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000463

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74166591

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53261448

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jimenez JI, Huber U, Moore RE, Patterson GM: Oxidized welwitindolinones from terrestrial fischerella spp J Nat Prod. 1999 Apr;62(4):569-72. doi: 10.1021/np980485t. [PubMed:10217710 ]

Showing NP-Card for N-methylwelwitindolinone D isonitrile (NP0001607)

MOL for NP0001607 (N-methylwelwitindolinone D isonitrile)

3D MOL for NP0001607 (N-methylwelwitindolinone D isonitrile)

3D SDF for NP0001607 (N-methylwelwitindolinone D isonitrile)

3D-SDF for NP0001607 (N-methylwelwitindolinone D isonitrile)

PDB for NP0001607 (N-methylwelwitindolinone D isonitrile)

3D PDB for NP0001607 (N-methylwelwitindolinone D isonitrile)

SMILES for NP0001607 (N-methylwelwitindolinone D isonitrile)

INCHI for NP0001607 (N-methylwelwitindolinone D isonitrile)

Structure for NP0001607 (N-methylwelwitindolinone D isonitrile)

3D Structure for NP0001607 (N-methylwelwitindolinone D isonitrile)