NP-MRD: Showing NP-Card for n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid (NP0195130)

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Record Information

Version

2.0

Created at

2022-09-04 12:55:44 UTC

Updated at

2022-09-04 12:55:44 UTC

NP-MRD ID

NP0195130

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid

Description

N-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid 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. n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid is found in Xenorhabdus indica. Based on a literature review very few articles have been published on N-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042214552D          

 59 60  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   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    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    1.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    2.1531    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    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
    0.7145    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 N   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 C   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
    2.8579    9.0750    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
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   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
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
  2  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
  6  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  1  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  4  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

128129  0  0  0  0  0  0  0  0999 V2000
    9.2862   -2.3740    1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6121   -0.9873    1.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0268   -0.5861    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1469   -1.1213    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2734    0.0686    1.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1652    0.8833    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.7035    0.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    0.9956   -0.2746 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.4222   -0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9656    0.8527    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814   -0.0985    1.5631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.0315    0.7919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433    3.2670    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1173    3.8759    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    3.2286   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.3164   -2.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    3.1230   -1.6747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    3.0171   -0.9741 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1151    3.6019   -1.8772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    5.0274   -2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1462    5.3574   -3.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    6.6786   -3.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    7.7019   -2.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    7.3215   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689    5.9991   -1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562    1.6186   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    0.6453   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4269    1.2748   -0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.6318    0.6351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5550    2.9312    1.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7728    2.9194    2.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8714    4.1998    3.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228    1.7873    3.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.4829   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4759    2.6900   -0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    0.4725   -0.6715 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3466   -0.8539   -1.0127 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6780   -1.3050   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8025   -1.5162   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7346   -2.5372    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778   -2.0006   -1.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013   -1.8414   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.4837    1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0813   -2.8242   -0.4201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -3.8769   -0.9264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3863   -5.0455    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -5.2254    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6247   -5.6204   -0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926   -6.1662    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788   -3.6775   -1.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -3.9488   -2.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123   -3.3421   -0.6164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8561   -2.9616    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1800   -2.8907   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2931   -2.6315    2.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830   -2.3034    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -3.0939    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904   -0.3018    2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8105   -1.3074   -0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5157    0.3843    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1457   -0.6765   -0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0304   -1.5955    2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7639   -1.9724    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    0.7794    2.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2657   -0.1729    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0768    2.6804    0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060    0.7383   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.8997    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    3.9974    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    3.6010    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    3.7282   -0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9375    4.1493   -2.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    3.6227   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6328    6.9339   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6700    3.8281    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7156    2.7544    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506    4.9439    2.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 73  1  0
M  END


  Mrv1652309042214552D          

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  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195130

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC(O)=NC1C(C)OC(=O)C(C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H69N7O9/c1-23(2)17-18-35(51)50-36-29(11)59-43(58)28(10)45-38(53)31(19-24(3)4)47-39(54)32(20-25(5)6)48-40(55)33(21-26(7)8)49-41(56)34(22-30-15-13-12-14-16-30)46-37(52)27(9)44-42(36)57/h12-16,23-29,31-34,36H,17-22H2,1-11H3,(H,44,57)(H,45,53)(H,46,52)(H,47,54)(H,48,55)(H,49,56)(H,50,51)

> <INCHI_KEY>
ZXDPIOZVFRMFBK-UHFFFAOYSA-N

> <FORMULA>
C43H69N7O9

> <MOLECULAR_WEIGHT>
828.065

> <EXACT_MASS>
827.51567683

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
90.60446333503435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid

> <JCHEM_LOGP>
8.900762684640203

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4106161216717834

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.937724287026051

> <JCHEM_PKA_STRONGEST_BASIC>
1.418306616367363

> <JCHEM_POLAR_SURFACE_AREA>
254.42999999999992

> <JCHEM_REFRACTIVITY>
223.86500000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.628   3.213   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.370   4.019   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.000  13.860   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       2.667  13.860   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  16.170   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  17.710   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.000  18.480   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       5.335  15.400   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       6.668  11.550   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   58                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57    9   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

View in JSmol

Synonyms

Value	Source
N-[15-Benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidate	Generator

Chemical Formula

C₄₃H₆₉N₇O₉

Average Mass

828.0650 Da

Monoisotopic Mass

827.51568 Da

IUPAC Name

N-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid

Traditional Name

N-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCC(O)=NC1C(C)OC(=O)C(C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(C)N=C1O

InChI Identifier

InChI=1S/C43H69N7O9/c1-23(2)17-18-35(51)50-36-29(11)59-43(58)28(10)45-38(53)31(19-24(3)4)47-39(54)32(20-25(5)6)48-40(55)33(21-26(7)8)49-41(56)34(22-30-15-13-12-14-16-30)46-37(52)27(9)44-42(36)57/h12-16,23-29,31-34,36H,17-22H2,1-11H3,(H,44,57)(H,45,53)(H,46,52)(H,47,54)(H,48,55)(H,49,56)(H,50,51)

InChI Key

ZXDPIOZVFRMFBK-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xenorhabdus indica	LOTUS Database	35616633

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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	8.9	ChemAxon
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	1.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	254.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	223.86 m³·mol⁻¹	ChemAxon
Polarizability	90.6 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

163062228

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid (NP0195130)

MOL for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

3D MOL for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

3D SDF for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

3D-SDF for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

PDB for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

3D PDB for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

SMILES for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

INCHI for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

Structure for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)

3D Structure for NP0195130 (n-[15-benzyl-5,8,11,14,17,20-hexahydroxy-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-4-methylpentanimidic acid)