NP-MRD: Showing NP-Card for n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid (NP0203652)

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Record Information

Version

2.0

Created at

2022-09-04 23:09:57 UTC

Updated at

2022-09-04 23:09:57 UTC

NP-MRD ID

NP0203652

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid

Description

N-(1-{[16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)hexanimidic 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. Based on a literature review very few articles have been published on N-(1-{[16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)hexanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201092D          

 60 62  0  0  0  0            999 V2000
    4.2868   -6.6000    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
    5.7158   -6.6000    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8426   -4.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1193   -3.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4140   -4.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6907   -3.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6728   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3781   -2.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1014   -2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6612   -5.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5499   -6.1845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4682   -5.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0202   -4.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739   -4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6876   -5.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   -5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3286   -6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059   -6.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9105   -9.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966   -8.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 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
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  4  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  4  0  0  0
 49 50  1  0  0  0  0
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 49 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 13 56  1  0  0  0  0
 56 57  1  0  0  0  0
  9 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
M  END

     RDKit          3D

129131  0  0  0  0  0  0  0  0999 V2000
    6.0982   -3.4618    3.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930   -2.6535    1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8590   -1.8718    2.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5494   -1.0673    1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9028   -0.0231    0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8810   -0.4356   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0579   -1.8234   -0.8155 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396    0.1780   -0.8878 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    0.9065   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6449    0.8810   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907    1.9112   -0.0402 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    0.0184   -1.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    0.2411   -0.5799 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9008    1.5154   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    1.8022   -2.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    2.2344   -0.7385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8343    2.9946   -0.1067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5339    4.4776   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7154    4.9821    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275    5.6184    1.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    6.1579    1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    6.0659    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    5.4431   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    4.8969   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.8118   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    2.2551   -1.8369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    3.2770   -0.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5263    4.0792   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    4.0326    0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407    4.0858    1.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462    2.9773    1.3163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1766    1.7110    1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6167    1.7947    3.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3764    0.7111    1.1159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5414   -0.3977    0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5790   -0.2596   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9333    0.1346   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1384    0.5317   -1.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117   -1.5480    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8323   -1.1137    2.2692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9188   -2.6993    0.8970 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -3.6264    0.0462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4817   -4.3398   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5091   -4.7128    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -5.6560   -1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2992   -3.2201   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -2.8054   -2.1649 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4455   -4.7703    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6711    2.7099    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7721    2.6392   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9573   -3.4159    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6181   -1.2614    3.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6119   -2.6252    2.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1187   -1.8122    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735   -0.5963    1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6619    0.6325    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3987    0.6804    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9951   -2.0740   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0134    0.7124   -2.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9913    6.4892    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0335    5.3805   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    4.4172   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9955    3.8061   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2933    4.7663    0.6367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    5.0557    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052201092D          

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M  END
> <DATABASE_ID>
NP0203652

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)=NC(C(C)C)C(O)=NC1C(C)OC(=O)C(N=C(O)C(N=C(O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H69N7O9/c1-11-12-14-21-32(52)46-33(24(2)3)39(54)50-37-28(10)60-44(59)36(27(8)9)49-41(56)35(26(6)7)48-40(55)34(25(4)5)47-38(53)31-20-17-22-51(31)43(58)30(45-42(37)57)23-29-18-15-13-16-19-29/h13,15-16,18-19,24-28,30-31,33-37H,11-12,14,17,20-23H2,1-10H3,(H,45,57)(H,46,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)

> <INCHI_KEY>
BYVHKWDZPAJYCQ-UHFFFAOYSA-N

> <FORMULA>
C44H69N7O9

> <MOLECULAR_WEIGHT>
840.076

> <EXACT_MASS>
839.51567683

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
91.8056813514619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)hexanimidic acid

> <JCHEM_LOGP>
8.099071641802649

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.5043273679966394

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0364459555812617

> <JCHEM_PKA_STRONGEST_BASIC>
1.9508428372276612

> <JCHEM_POLAR_SURFACE_AREA>
242.14999999999995

> <JCHEM_REFRACTIVITY>
226.04640000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3H,6H,9H,12H,13H,16H,19H,20H,21H,21aH-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-C-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      16.004 -12.320   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.672 -13.860   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      20.005 -11.550   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.006 -12.320   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      22.673 -10.010   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      24.006  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.973  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.623  -6.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.306  -7.758   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.956  -7.017   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.923  -5.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.239  -4.679   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.589  -5.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.501 -10.018   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.293 -11.544   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      27.007  -9.698   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      28.038  -8.554   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.445  -9.180   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.284 -10.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.777 -11.032   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.747 -12.176   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.211 -12.062   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      26.674 -13.860   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      25.340 -14.630   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674 -15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      25.340 -16.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      25.966 -17.577   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      24.006 -16.940   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      21.339 -18.480   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.474 -16.009   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    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   56                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   17   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   27   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   13   57                                                  
CONECT   57   56                                                            
CONECT   58    9   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

View in JSmol

Synonyms

Value	Source
N-(1-{[16-benzyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,6,9-tris(propan-2-yl)-3H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]-C-hydroxycarbonimidoyl}-2-methylpropyl)hexanimidate	Generator

Chemical Formula

C₄₄H₆₉N₇O₉

Average Mass

840.0760 Da

Monoisotopic Mass

839.51568 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCC(O)=NC(C(C)C)C(O)=NC1C(C)OC(=O)C(N=C(O)C(N=C(O)C(N=C(O)C2CCCN2C(=O)C(CC2=CC=CC=C2)N=C1O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C44H69N7O9/c1-11-12-14-21-32(52)46-33(24(2)3)39(54)50-37-28(10)60-44(59)36(27(8)9)49-41(56)35(26(6)7)48-40(55)34(25(4)5)47-38(53)31-20-17-22-51(31)43(58)30(45-42(37)57)23-29-18-15-13-16-19-29/h13,15-16,18-19,24-28,30-31,33-37H,11-12,14,17,20-23H2,1-10H3,(H,45,57)(H,46,52)(H,47,53)(H,48,55)(H,49,56)(H,50,54)

InChI Key

BYVHKWDZPAJYCQ-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
Valine or derivatives
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Benzenoid
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Lactone
Lactam
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

78136535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid (NP0203652)

MOL for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

3D MOL for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

3D SDF for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

3D-SDF for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

PDB for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

3D PDB for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

SMILES for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

INCHI for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

Structure for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)

3D Structure for NP0203652 (n-[1-({16-benzyl-1,4,7,14-tetrahydroxy-3,6,9-triisopropyl-12-methyl-10,17-dioxo-3h,6h,9h,12h,13h,16h,19h,20h,21h,21ah-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl}-c-hydroxycarbonimidoyl)-2-methylpropyl]hexanimidic acid)