NP-MRD: Showing NP-Card for n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid (NP0189663)

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Record Information

Version

2.0

Created at

2022-09-04 06:11:03 UTC

Updated at

2022-09-04 06:11:03 UTC

NP-MRD ID

NP0189663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid

Description

N-[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]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-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. Based on a literature review very few articles have been published on N-[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]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208112D          

 63 66  0  0  0  0            999 V2000
    3.9961   -4.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358   -2.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6436   -2.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022   -3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -3.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7099   -3.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685   -4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7763   -4.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0349   -5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4857   -5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780   -5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194   -4.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -0.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694   -1.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7031   -0.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539   -1.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6371   -3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5504   -2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534    0.5261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098    0.3993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8493    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710    0.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    1.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764    2.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    2.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    3.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    3.1779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0920    2.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411    2.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3825    3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    3.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4489    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    3.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    1.8888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9661    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2247    0.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153    1.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169    0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718   -0.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8678   -0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014    0.8252    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
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 19 62  1  0  0  0  0
 62 63  1  0  0  0  0
M  END

     RDKit          3D

130133  0  0  0  0  0  0  0  0999 V2000
    7.3231   -0.5740   -2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015   -1.6141   -2.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -1.1080   -2.4090 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7172    0.1701   -3.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890   -0.8159   -0.9161 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0376   -2.0589   -0.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6869   -3.4546    1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8775   -1.0057    1.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795   -1.0695    2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.7596    3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   -1.7946    3.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9366   -1.1373    3.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5911   -0.4451    1.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2545   -0.4160    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042208112D          

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M  END
> <DATABASE_ID>
NP0189663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(N=C(O)CC1=CC=CC=C1)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/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)

> <INCHI_KEY>
WUAZBFIPYKXGNS-UHFFFAOYSA-N

> <FORMULA>
C47H67N7O9

> <MOLECULAR_WEIGHT>
874.093

> <EXACT_MASS>
873.500026765

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
92.87523298503851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[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]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid

> <JCHEM_LOGP>
8.396298128194537

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.4926663328078265

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0240575729480383

> <JCHEM_PKA_STRONGEST_BASIC>
1.8555992728859079

> <JCHEM_POLAR_SURFACE_AREA>
242.14999999999995

> <JCHEM_REFRACTIVITY>
236.93940000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-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       7.459  -8.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.484  -6.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -5.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.494  -5.145   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.027  -4.309   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.535  -4.622   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      11.017  -6.085   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.992  -7.234   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.525  -6.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.008  -7.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.516  -8.173   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.998  -9.636   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.973 -10.785   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.466 -10.472   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.983  -9.009   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.544  -2.847   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.569  -1.698   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       7.036  -2.534   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.554  -1.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.021  -1.907   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.513  -1.594   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.513  -2.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.027  -4.217   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.542  -4.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.056  -5.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.056  -7.120   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.542  -6.840   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.027  -5.388   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.086   0.982   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       0.578   0.745   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.891   2.253   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.492   1.314   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       3.598   3.629   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       5.105   3.316   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.623   4.778   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.115   5.091   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.648   5.928   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.600   5.932   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       7.638   4.152   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.181   6.764   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.206   7.913   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.673   7.077   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.171   4.988   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.196   6.137   0.000  0.00  0.00           O+0
HETATM   54  N   UNK     0      10.654   3.526   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      11.137   2.063   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.619   0.601   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.162   3.213   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.112   0.914   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.147  -0.226   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       9.086  -0.235   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.096   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    5   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   62                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   23   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   55   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   19   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  132    0
END

View in JSmol

Synonyms

Value	Source
N-[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]-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidate	Generator

Chemical Formula

C₄₇H₆₇N₇O₉

Average Mass

874.0930 Da

Monoisotopic Mass

873.50003 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)CC1=CC=CC=C1)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/C47H67N7O9/c1-10-29(8)39(49-35(55)25-32-20-15-12-16-21-32)44(59)53-40-30(9)63-47(62)38(28(6)7)52-43(58)37(27(4)5)51-42(57)36(26(2)3)50-41(56)34-22-17-23-54(34)46(61)33(48-45(40)60)24-31-18-13-11-14-19-31/h11-16,18-21,26-30,33-34,36-40H,10,17,22-25H2,1-9H3,(H,48,60)(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,59)

InChI Key

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

78136537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid (NP0189663)

MOL for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

3D MOL for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

3D SDF for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

3D-SDF for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

PDB for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

3D PDB for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

SMILES for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

INCHI for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

Structure for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)

3D Structure for NP0189663 (n-{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}-2-[(1-hydroxy-2-phenylethylidene)amino]-3-methylpentanimidic acid)