NP-MRD: Showing NP-Card for 22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone (NP0258800)

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Record Information

Version

2.0

Created at

2022-09-08 00:26:15 UTC

Updated at

2022-09-08 00:26:15 UTC

NP-MRD ID

NP0258800

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone

Description

22-(Hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]Pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. 22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone is found in Chaetomium cochliodes. 22-(Hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]Pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161515542D          

 52 59  0  0  0  0            999 V2000
   -2.9408    2.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    1.9349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    1.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    1.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.4311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    0.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763    1.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428    2.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7880    4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5656    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4329    4.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0688    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0008    1.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.6917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.3430    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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  2  0  0  0  0
 14 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 47  1  0  0  0  0
 42 47  1  0  0  0  0
 13 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  2  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

 94101  0  0  0  0  0  0  0  0999 V2000
    2.9192    2.0030    3.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118    0.4240    2.6411 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931    0.4483    0.9448 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3656    1.4591    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1779    0.6788   -0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2983    0.2844   -1.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619    0.9757   -2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521    0.2935   -4.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931   -1.0405   -4.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9374   -1.6939   -3.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.0616   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.5512   -0.5766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022   -2.5987   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -2.3908   -0.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4754   -2.9028    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -2.0575    0.2735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1245   -3.2093    0.0188 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778   -4.2678    1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9895   -1.3488    1.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -1.9554    2.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -0.0544    1.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2466    0.3576    2.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    0.8608    0.5336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9846    1.4305   -0.0123 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9359    2.3439    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    2.0511    0.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    1.9874    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    0.9327    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571    1.3867   -0.0540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    2.7214   -0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    3.6622   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9897    5.3484   -0.7851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    4.4396   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392    3.1264   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    0.2105   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2496    1.0004   -1.5553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -1.1554   -0.8384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830   -1.8061   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494   -0.6720    0.2886 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7617   -0.7957    0.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -1.7485   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452   -2.8212   -0.7410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586   -1.6109    0.0713 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7222   -2.7938    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275   -3.9793    0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9019   -1.7177   -1.6035 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.2914   -2.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5512   -0.3883    0.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141   -0.2603    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    0.6701    0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    1.8646    0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723    2.8052    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9588    2.3143    3.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9325    0.8186   -5.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020   -1.5206   -5.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6548   -2.7343   -3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015   -2.5449    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1440   -3.6199   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0573   -3.0011    1.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3301   -3.6225    2.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2646   -4.7737    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0212   -0.4087    3.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8689    1.3053    3.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4354    3.2447    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8254    1.7135    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5992    2.2295    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    2.9044    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
  3  4  1  0
  5  4  1  1
  5 40  1  0
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 48 90  1  0
 48 91  1  0
 50 92  1  0
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 50 94  1  0
M  END


  Mrv1533004161515542D          

 52 59  0  0  0  0            999 V2000
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   -3.1634    1.6672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2841    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    0.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0909   -0.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0122    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0763    1.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5205    2.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7880    4.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    1.1264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9199    0.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799    0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    0.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5771    4.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    4.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    3.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606    3.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    2.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0688    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912   -0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6991    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    2.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267   -0.6917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9180   -1.3430    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  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 35  1  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  2  0  0  0  0
 14 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 47  1  0  0  0  0
 42 47  1  0  0  0  0
 13 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  2  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258800

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC12CC34C(N(COCC5(SC)N(C)C(=O)C(CC6=CN3C3=CC=CC=C63)(SC)N(C)C5=O)C3=CC=CC=C43)N1C(=O)C(CO)(SC)N(C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H42N6O6S4/c1-37-30(46)36(52-7)20-48-21-40-26-15-11-9-13-24(26)32(18-34(50-5)29(45)38(2)35(19-43,51-6)31(47)42(34)27(32)40)41-17-22(23-12-8-10-14-25(23)41)16-33(37,49-4)28(44)39(36)3/h8-15,17,27,43H,16,18-21H2,1-7H3

> <INCHI_KEY>
DOTYKRRRMXXIPL-UHFFFAOYSA-N

> <FORMULA>
C36H42N6O6S4

> <MOLECULAR_WEIGHT>
783.01

> <EXACT_MASS>
782.204867792

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
79.09858913996881

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
6.100736382666666

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.187841802127664

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15403799574936

> <JCHEM_POLAR_SURFACE_AREA>
118.87

> <JCHEM_REFRACTIVITY>
206.5845

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -5.489   4.166   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.954   3.612   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.669   2.345   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.477   2.210   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.905   3.112   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -2.673   0.805   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.264   0.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.426   0.679   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.036  -1.072   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.050   0.366   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.890   0.374   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.366   1.561   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.464   2.809   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.142   2.948   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.972   3.864   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.200   5.441   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.655   6.945   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.721   7.778   0.000  0.00  0.00           C+0
HETATM   19  S   UNK     0       0.202   9.214   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0      -0.787  10.483   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.823   8.912   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       1.744  10.595   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.338   8.545   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.707   9.746   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.863   7.033   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.971   5.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.384   4.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.947   3.664   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.914   2.103   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       5.450   1.718   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.123   0.332   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.659   0.222   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.522   1.496   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.850   2.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.314   2.993   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0       4.811   8.397   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0       6.408   8.781   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       2.727   5.979   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       3.624   4.790   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.233   6.315   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.433   5.092   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.128   0.940   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.333  -0.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.104  -1.543   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.330  -2.106   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.478  -0.714   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.305   0.377   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      -0.002   2.338   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      -1.333   3.111   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.006   4.728   0.000  0.00  0.00           O+0
HETATM   51  S   UNK     0       0.423  -1.291   0.000  0.00  0.00           S+0
HETATM   52  C   UNK     0       1.714  -2.507   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   49                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   48   51                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   29   47                                             
CONECT   13   12   14   48                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21   40                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   36   38                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   12   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   27   30                                                  
CONECT   36   25   37                                                       
CONECT   37   36                                                            
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   18   41                                                  
CONECT   41   40                                                            
CONECT   42   14   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   12   42                                                  
CONECT   48   13   10   49                                                  
CONECT   49   48    3   50                                                  
CONECT   50   49                                                            
CONECT   51   10   52                                                       
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Value	Source
22-(Hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulphanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2,.1,.0,.0,.0,.0,]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone	Generator
22-(Hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulphanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone	Generator

Chemical Formula

C₃₆H₄₂N₆O₆S₄

Average Mass

783.0100 Da

Monoisotopic Mass

782.20487 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC12CC34C(N(COCC5(SC)N(C)C(=O)C(CC6=CN3C3=CC=CC=C63)(SC)N(C)C5=O)C3=CC=CC=C43)N1C(=O)C(CO)(SC)N(C)C2=O

InChI Identifier

InChI=1S/C36H42N6O6S4/c1-37-30(46)36(52-7)20-48-21-40-26-15-11-9-13-24(26)32(18-34(50-5)29(45)38(2)35(19-43,51-6)31(47)42(34)27(32)40)41-17-22(23-12-8-10-14-25(23)41)16-33(37,49-4)28(44)39(36)3/h8-15,17,27,43H,16,18-21H2,1-7H3

InChI Key

DOTYKRRRMXXIPL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium cochliodes	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Pyrroloindole
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Thiodioxopiperazine
Dialkylarylamine
2,5-dioxopiperazine
Dioxopiperazine
N-alkylpiperazine
N-methylpiperazine
Benzenoid
1,4-diazinane
Piperazine
Heteroaromatic compound
Pyrrole
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Organoheterocyclic compound
Oxacycle
Azacycle
Dialkylthioether
Carboxylic acid derivative
Sulfenyl compound
Hemithioaminal
Thioether
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Primary alcohol
Amine
Organic oxide
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	2.63	ALOGPS
logP	6.1	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.19	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	118.87 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	206.58 m³·mol⁻¹	ChemAxon
Polarizability	79.1 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

73238379

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone (NP0258800)

MOL for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

3D MOL for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

3D SDF for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

3D-SDF for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

PDB for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

3D PDB for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

SMILES for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

INCHI for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

Structure for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)

3D Structure for NP0258800 (22-(hydroxymethyl)-12,23,33-trimethyl-11,14,22,25-tetrakis(methylsulfanyl)-16-oxa-2,12,18,20,23,33-hexaazaoctacyclo[16.8.6.2¹¹,¹⁴.1²,⁹.0¹,¹⁹.0³,⁸.0²⁰,²⁵.0²⁷,³²]pentatriaconta-3,5,7,9(35),27,29,31-heptaene-13,21,24,34-tetrone)