NP-MRD: Showing NP-Card for 3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid (NP0211053)

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Record Information

Version

1.0

Created at

2022-09-05 09:09:22 UTC

Updated at

2022-09-05 09:09:22 UTC

NP-MRD ID

NP0211053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid

Description

SCHEMBL13227788 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. SCHEMBL13227788 is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171510162D          

 51 52  0  0  0  0            999 V2000
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    9.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    9.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    9.4162    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   -5.3547    4.6620    1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    3.4844    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0040    3.8161    1.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5017    4.9193    1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    2.5868    1.8369 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8276    3.0750    2.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    2.8979    2.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3987   -0.3440    2.6715 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    0.2109    0.3965 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.7220    0.7052    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0887    0.8590   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6504    1.9430   -0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8099    2.8853   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3567    4.0319   -1.8389 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4077    2.7355   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 44 49  1  0
 49 50  1  0
 50 51  2  0
 50  5  1  0
 24 18  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  2 55  1  0
  2 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  4 60  1  0
  5 61  1  1
  9 62  1  1
 10 63  1  0
 10 64  1  0
 10 65  1  0
 14 66  1  6
 15 67  1  0
 19 68  1  0
 20 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 26 74  1  6
 27 75  1  0
 27 76  1  0
 27 77  1  0
 31 78  1  6
 32 79  1  0
 32 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 44 94  1  1
 45 95  1  0
 45 96  1  0
 46 97  1  0
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  0
 48102  1  0
 48103  1  0
 49104  1  0
M  END


  Mrv1533004171510162D          

 51 52  0  0  0  0            999 V2000
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874    5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2902    9.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    9.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658    9.4162    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
  5 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0211053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1OC(=O)C(C)OC(=O)C(NC(=O)C2=CC=CC(N)=C2O)C(C)OC(=O)C(CC(C)C)OC(=O)C(C)(C)C(=O)C(CC(C)C)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)

> <INCHI_KEY>
NHGPGFIEZTYBBN-UHFFFAOYSA-N

> <FORMULA>
C36H53N3O12

> <MOLECULAR_WEIGHT>
719.829

> <EXACT_MASS>
719.362924159

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.67009204049805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[5-(butan-2-yl)-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
5.848499204333334

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.210894978356384

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.023928738814348

> <JCHEM_PKA_STRONGEST_BASIC>
3.3691089008972606

> <JCHEM_POLAR_SURFACE_AREA>
226.71999999999994

> <JCHEM_REFRACTIVITY>
183.01790000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-2-hydroxy-N-[2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.337  13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.336  10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       8.002  10.780   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335  10.780   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.763  10.304   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.000  13.860   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.001  16.170   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.142  17.617   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.195  17.617   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  18.480   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      10.669  16.940   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      12.629  17.577   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   50                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   26                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50                                                       
CONECT   50   49    5   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₃N₃O₁₂

Average Mass

719.8290 Da

Monoisotopic Mass

719.36292 Da

IUPAC Name

3-amino-N-[5-(butan-2-yl)-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-2-hydroxybenzamide

Traditional Name

3-amino-2-hydroxy-N-[2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]benzamide

CAS Registry Number

Not Available

SMILES

CCC(C)C1OC(=O)C(C)OC(=O)C(NC(=O)C2=CC=CC(N)=C2O)C(C)OC(=O)C(CC(C)C)OC(=O)C(C)(C)C(=O)C(CC(C)C)NC1=O

InChI Identifier

InChI=1S/C36H53N3O12/c1-11-19(6)28-31(43)38-24(15-17(2)3)29(41)36(9,10)35(47)50-25(16-18(4)5)33(45)48-20(7)26(34(46)49-21(8)32(44)51-28)39-30(42)22-13-12-14-23(37)27(22)40/h12-14,17-21,24-26,28,40H,11,15-16,37H2,1-10H3,(H,38,43)(H,39,42)

InChI Key

NHGPGFIEZTYBBN-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
Tetracarboxylic acid or derivatives
Aminosalicylic acid or derivatives
Alpha-amino acid or derivatives
Aminobenzamide
Aminobenzoic acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
O-aminophenol
Benzoyl
Aminophenol
Aniline or substituted anilines
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Cyclic ketone
Amino acid or derivatives
Lactone
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Azacycle
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Primary amine
Carbonyl group
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.73	ALOGPS
logP	5.85	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.02	ChemAxon
pKa (Strongest Basic)	3.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	226.72 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	183.02 m³·mol⁻¹	ChemAxon
Polarizability	73.67 Å³	ChemAxon
Number of Rings	2	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

59435464

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid (NP0211053)

MOL for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

3D MOL for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

3D SDF for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

3D-SDF for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

PDB for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

3D PDB for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

SMILES for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

INCHI for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

Structure for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)

3D Structure for NP0211053 (3-amino-2-hydroxy-n-[6-hydroxy-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,9,11,14,18-pentaoxo-5-(sec-butyl)-1,4,12,15-tetraoxa-7-azacyclooctadec-6-en-17-yl]benzenecarboximidic acid)