NP-MRD: Showing NP-Card for 19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one (NP0318536)

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Record Information

Version

1.0

Created at

2022-09-11 19:05:41 UTC

Updated at

2022-09-11 19:05:42 UTC

NP-MRD ID

NP0318536

Secondary Accession Numbers

None

Natural Product Identification

Common Name

19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one

Description

19-Decanoyl-3,6,15,18,23-pentahydroxy-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]Pentacosa-2,5,14,17,22-pentaen-12-one belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. 19-Decanoyl-3,6,15,18,23-pentahydroxy-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]Pentacosa-2,5,14,17,22-pentaen-12-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501342D          

 50 52  0  0  0  0            999 V2000
   -3.8926    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    6.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    6.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    7.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    6.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    4.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    7.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    8.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    8.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    9.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    9.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   10.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    9.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   10.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   10.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   10.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    9.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    8.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    8.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    7.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    6.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    6.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    5.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    4.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    5.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    4.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    9.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   10.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    9.1949    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  2  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
    9.0398   -2.4424   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8529   -1.2477   -2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066   -0.1724   -1.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9934   -0.5853    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9091   -1.5147    0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -1.0912    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8062    0.5880    1.2419 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0293    3.2084    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2472    3.0088   -0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    1.7855   -0.6373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4989    1.3667   -2.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3953    2.1405   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011    3.1148   -1.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3991    1.5331    0.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    2.0653    1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5921   -0.1565    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7071    0.1000    0.1926 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5369   -2.8132    2.1689 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2124   -1.4866    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852   -0.8971    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940   -1.0687    3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -3.3538    2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 43  1  0
 43 44  1  0
 44 45  1  0
 43 42  1  0
 42 40  1  0
 40 41  2  0
 40 36  1  0
 36 35  1  0
 35 33  1  0
 33 34  2  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  2  0
 26 24  1  0
 24 25  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 15  1  0
 15 13  1  0
 13 14  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 13 12  1  0
 45 46  1  0
 28 32  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 12 70  1  1
 46107  1  6
 47108  1  0
 47109  1  0
 48110  1  0
 43104  1  6
 44105  1  0
 44106  1  0
 42103  1  0
 36 95  1  1
 35 94  1  0
 32 93  1  6
 31 91  1  0
 31 92  1  0
 30 89  1  0
 30 90  1  0
 29 87  1  0
 29 88  1  0
 24 83  1  1
 25 84  1  0
 25 85  1  0
 25 86  1  0
 23 82  1  0
 16 72  1  6
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 17 74  1  0
 18 75  1  0
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 19 78  1  0
 20 79  1  0
 20 80  1  0
 20 81  1  0
 15 71  1  0
 37 96  1  0
 38 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 39102  1  0
M  END


  Mrv1533004261501342D          

 50 52  0  0  0  0            999 V2000
   -3.8926    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0347    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3943    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1087    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    3.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    3.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    3.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    4.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    5.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513    6.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1845    6.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1261    7.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    6.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    5.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    4.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    7.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426    8.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    8.5232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6938    8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    9.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    9.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894   10.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502    9.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   10.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   10.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2264   10.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    9.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    8.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885    9.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    8.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    8.5232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0353    7.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671    6.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7669    6.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357    5.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264    5.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    4.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    4.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5449    4.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0770    5.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    4.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193    4.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869    9.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673   10.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    9.1949    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 12 46  1  0  0  0  0
 46 47  2  0  0  0  0
 24 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318536

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)C1C2CNC(=O)C(CS2)NC(=O)C(NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC(C)C)NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)

> <INCHI_KEY>
WDKYFUSPNIQGDO-UHFFFAOYSA-N

> <FORMULA>
C36H60N6O7S

> <MOLECULAR_WEIGHT>
720.97

> <EXACT_MASS>
720.42441947

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.60282522893756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
19-decanoyl-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosane-3,6,12,15,18,23-hexone

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.778520014666665

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.188964668282889

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.686807548554073

> <JCHEM_PKA_STRONGEST_BASIC>
-3.398641635783472

> <JCHEM_POLAR_SURFACE_AREA>
182.88

> <JCHEM_REFRACTIVITY>
191.27880000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-decanoyl-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosane-3,6,12,15,18,23-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -7.266   6.424   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.932   7.194   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.599   6.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.265   7.194   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.931   6.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.598   7.194   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.736   6.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.070   7.194   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.403   6.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.737   7.194   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.071   6.424   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.737   8.734   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.218   8.987   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.091  10.256   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.642  11.730   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.211  12.298   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.102  13.834   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.874  11.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.639  10.011   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       1.682   8.878   0.000  0.00  0.00           S+0
HETATM   21  N   UNK     0       0.075  13.798   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.453  15.291   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.957  15.910   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.295  16.581   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.510  17.526   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.967  18.026   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.714  19.545   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.507  18.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.532  19.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.005  20.018   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.889  18.757   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       6.964  17.526   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.179  16.581   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.312  17.624   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.021  15.291   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.431  15.910   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       9.399  13.798   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.272  12.264   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.765  11.886   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.653  10.853   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.943  10.011   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.858   8.473   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.147   7.631   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.484   7.778   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       7.610   9.720   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.256   8.987   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.756   7.531   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.162  17.624   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.499  19.126   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.308  17.164   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   46                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   13                                                       
CONECT   21   18   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   48                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45   12   47                                                  
CONECT   47   46                                                            
CONECT   48   24   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀N₆O₇S

Average Mass

720.9700 Da

Monoisotopic Mass

720.42442 Da

IUPAC Name

19-decanoyl-13-methyl-16-(2-methylpropyl)-4-(propan-2-yl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosane-3,6,12,15,18,23-hexone

Traditional Name

19-decanoyl-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosane-3,6,12,15,18,23-hexone

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)C1C2CNC(=O)C(CS2)NC(=O)C(NC(=O)C2CCCN2C(=O)C(C)NC(=O)C(CC(C)C)NC1=O)C(C)C

InChI Identifier

InChI=1S/C36H60N6O7S/c1-7-8-9-10-11-12-13-16-27(43)29-28-19-37-31(44)25(20-50-28)40-35(48)30(22(4)5)41-33(46)26-15-14-17-42(26)36(49)23(6)38-32(45)24(18-21(2)3)39-34(29)47/h21-26,28-30H,7-20H2,1-6H3,(H,37,44)(H,38,45)(H,39,47)(H,40,48)(H,41,46)

InChI Key

WDKYFUSPNIQGDO-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Alpha-amino acid or derivatives
1,3-dicarbonyl compound
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Thioether
Azacycle
Dialkylthioether
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.65	ALOGPS
logP	2.78	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.88 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	191.28 m³·mol⁻¹	ChemAxon
Polarizability	79.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75304925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one (NP0318536)

MOL for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

3D MOL for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

3D SDF for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

3D-SDF for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

PDB for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

3D PDB for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

SMILES for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

INCHI for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

Structure for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)

3D Structure for NP0318536 (19-decanoyl-3,6,15,18,23-pentahydroxy-4-isopropyl-13-methyl-16-(2-methylpropyl)-25-thia-2,5,11,14,17,22-hexaazatricyclo[18.3.2.0⁷,¹¹]pentacosa-2,5,14,17,22-pentaen-12-one)