NP-MRD: Showing NP-Card for 2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid (NP0228636)

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Record Information

Version

2.0

Created at

2022-09-06 08:22:02 UTC

Updated at

2022-09-06 08:22:02 UTC

NP-MRD ID

NP0228636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid

Description

AC1LAVWD belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. AC1LAVWD is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518552D          

 60 63  0  0  0  0            999 V2000
    9.8135    4.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    4.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496    3.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1579    2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9775    2.5963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4692    3.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3053    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8135    1.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1248    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6166    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4361    2.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2722    0.8929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    0.9876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1472    0.4443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244   -0.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7346   -1.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532   -0.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1634   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8737   -1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -0.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7437   -1.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1171   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5160   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6509   -2.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0135   -3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -4.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5111   -4.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6460   -5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7388   -4.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2412   -3.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6038   -3.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2673   -0.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216   -0.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3241   -0.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940    1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6827    0.7037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    0.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8466    2.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0436    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2240    0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3879    2.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2075    2.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992    2.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    3.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5188    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0105    3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8385    4.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0875   -1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3003   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6949   -2.2726    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 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
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 24 35  1  0  0  0  0
 17 36  1  0  0  0  0
 36 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
  4 56  1  0  0  0  0
 56 57  2  0  0  0  0
 36 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

122125  0  0  0  0  0  0  0  0999 V2000
   -3.9091    5.0039   -2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6197    4.0391   -1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782    3.6217   -0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    2.5734    0.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8152    2.1897    1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    2.9120    2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212    1.1202    0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1703   -0.2199    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1757   -0.4377   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545    0.6224   -1.6818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2922   -1.6350   -1.6856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673   -1.5529   -2.9370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6017   -2.5729   -3.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6769   -3.8555   -2.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1080   -3.8086   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8307   -2.9411   -1.3606 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9911   -3.1243   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544   -3.2283    0.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759   -3.2041   -0.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -4.0931    0.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -2.3983   -1.0304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3833   -3.0976   -1.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5521   -1.0057   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -0.1189   -1.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994   -0.7088    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3435   -0.9301    1.6432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8473   -0.8850    3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -1.4075    4.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1354   -0.1475    1.3546 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3162   -0.5929    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4543   -1.5812    0.7926 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0982   -1.3726    2.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -2.8959    0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4239   -1.3044   -0.3182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7725   -1.5439   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -2.2996   -0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919   -2.0176   -1.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8075   -0.5427   -1.5711 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2822   -0.5297   -1.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9899    0.7660   -1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7296    1.5720   -2.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4958    0.4247   -1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    0.3308   -0.6208 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.8171   -0.0096   -0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6935    0.9520    3.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9003    4.7389    1.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2129    3.5238    2.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    5.3673   -2.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    4.6438   -2.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3530    5.9147   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161    3.2744   -1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485    4.4854    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6721    1.2811    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8988   -0.8865    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1199   -0.3595    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1273   -2.5318   -4.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7586   -4.1430   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2216   -4.6549   -3.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7734   -3.3735   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7519   -4.8376   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0479   -2.0250    1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780    0.1656    3.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7304   -0.6895    4.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658   -1.6530    3.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -1.7081    2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854   -2.8050    3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492   -1.3124    3.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1969    0.3101    0.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323   -1.9886    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0977   -1.7727    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1185   -0.2772    2.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -1.8851    2.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -3.1249    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.7363   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1199   -3.3086   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231518552D          

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 36 58  1  0  0  0  0
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 58 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC1N(O)C(=O)C2CCCNN2C(=O)C(NC(=O)C(C)(O)C2(O)CCC(CC(C)C)C(C)O2)C(OC(=O)C(C)N(O)C(=O)C2CCC=NN2C(=O)CNC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h15,20-27,29-30,41,54-57H,9-14,16-19H2,1-8H3,(H,39,48)(H,42,53)

> <INCHI_KEY>
HLRDKYXEOKTOGL-UHFFFAOYSA-N

> <FORMULA>
C38H62N8O14

> <MOLECULAR_WEIGHT>
854.956

> <EXACT_MASS>
854.438548708

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
87.0107548764197

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacos-26-en-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-1.3518654636666652

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.879913245143661

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2759493108184135

> <JCHEM_PKA_STRONGEST_BASIC>
3.8557904468205124

> <JCHEM_POLAR_SURFACE_AREA>
289.50999999999993

> <JCHEM_REFRACTIVITY>
218.38550000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[7,21-dihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacos-26-en-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      18.319   8.909   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.401   7.673   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.013   6.260   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.095   5.023   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      18.625   4.847   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      19.542   6.083   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      19.237   3.433   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.319   2.197   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      20.766   3.257   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.684   4.493   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.214   4.317   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.826   2.903   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      22.908   1.667   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      21.378   1.843   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      20.434   0.448   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.941   0.829   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      20.579  -1.085   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      21.905  -1.869   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      23.246  -1.112   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      23.262   0.427   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.572  -1.896   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.897  -2.680   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      25.355  -0.570   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      23.788  -3.222   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      22.619  -2.220   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.230  -3.763   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.482  -5.283   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.292  -6.260   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.544  -7.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.354  -8.757   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.606 -10.277   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.912  -8.216   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.850  -5.719   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.660  -6.697   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.598  -4.200   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.166  -1.697   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.147  -0.542   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.483  -0.276   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.538  -1.493   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      15.871   1.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.789   2.373   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      14.341   1.313   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      13.423   0.077   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.729   2.727   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.647   3.963   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.199   2.903   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.281   1.667   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.752   1.843   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.140   3.257   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.057   4.493   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      11.587   4.317   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      12.505   5.553   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.893   6.966   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      14.035   5.376   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      14.953   6.613   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      16.483   6.436   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      16.499   7.976   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      18.830  -3.200   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.361  -3.661   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.964  -4.242   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   35                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   24                                                       
CONECT   36   17   37   58                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    4   57                                                  
CONECT   57   56                                                            
CONECT   58   36   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂N₈O₁₄

Average Mass

854.9560 Da

Monoisotopic Mass

854.43855 Da

IUPAC Name

N-[7,21-dihydroxy-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-17-(propan-2-yl)-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacos-26-en-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

Traditional Name

N-[7,21-dihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,5,8,15,19,22-hexaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacos-26-en-16-yl]-2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]propanamide

CAS Registry Number

Not Available

SMILES

COCC1N(O)C(=O)C2CCCNN2C(=O)C(NC(=O)C(C)(O)C2(O)CCC(CC(C)C)C(C)O2)C(OC(=O)C(C)N(O)C(=O)C2CCC=NN2C(=O)CNC1=O)C(C)C

InChI Identifier

InChI=1S/C38H62N8O14/c1-20(2)17-24-13-14-38(55,60-23(24)6)37(7,54)36(53)42-29-30(21(3)4)59-35(52)22(5)45(56)32(49)25-11-9-15-40-43(25)28(47)18-39-31(48)27(19-58-8)46(57)33(50)26-12-10-16-41-44(26)34(29)51/h15,20-27,29-30,41,54-57H,9-14,16-19H2,1-8H3,(H,39,48)(H,42,53)

InChI Key

HLRDKYXEOKTOGL-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
1,2-diazinane
Oxane
Pyridazine
Tertiary alcohol
Carboxamide group
Carboxylic acid ester
Carboxylic acid hydrazide
Hemiacetal
Hydroxamic acid
Lactam
Lactone
N-alkylated hydrazone
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Dialkyl ether
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organooxygen compound
Alcohol
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen 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	0.63	ALOGPS
logP	-1.4	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	3.86	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	289.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	218.39 m³·mol⁻¹	ChemAxon
Polarizability	87.01 Å³	ChemAxon
Number of Rings	4	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

496217

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid (NP0228636)

MOL for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

3D MOL for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

3D SDF for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

3D-SDF for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

PDB for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

3D PDB for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

SMILES for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

INCHI for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

Structure for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)

3D Structure for NP0228636 (2-hydroxy-2-[2-hydroxy-6-methyl-5-(2-methylpropyl)oxan-2-yl]-n-[5,7,21-trihydroxy-17-isopropyl-6-(methoxymethyl)-20-methyl-2,8,15,19,22-pentaoxo-18-oxa-1,4,7,13,14,21,27-heptaazatricyclo[21.4.0.0⁹,¹⁴]heptacosa-4,26-dien-16-yl]propanimidic acid)