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]butanimidic acid (NP0214156)

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Record Information

Version

2.0

Created at

2022-09-05 13:22:44 UTC

Updated at

2022-09-05 13:22:44 UTC

NP-MRD ID

NP0214156

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]butanimidic 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]butanimidic 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]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215222D          

 61 64  0  0  0  0            999 V2000
    3.4789   -2.7564    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
    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
    3.5108   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.8105   -1.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8972   -2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -3.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -3.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259   -3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  4  3  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
  8 13  1  0  0  0  0
  3 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
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 23 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 36 38  2  0  0  0  0
 38 39  1  4  0  0  0
 39 40  1  0  0  0  0
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 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
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 45 46  1  4  0  0  0
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 47 48  1  0  0  0  0
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 46 50  1  0  0  0  0
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 50 52  2  0  0  0  0
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 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 17 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

     RDKit          3D

124127  0  0  0  0  0  0  0  0999 V2000
    6.5624    1.6355   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4827    0.6009   -1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -0.5522   -1.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2000   -1.1161    0.0185 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3420   -2.3874    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9172   -3.1931   -0.9374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -3.0066    1.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -1.9161    2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084   -1.4345    3.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8728   -0.4116    4.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1341    0.1461    3.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9993   -0.3239    2.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6229   -1.3485    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    0.0023   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1067    1.0231   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.4361   -1.6292 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8949    0.0404   -1.5184 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7908    1.4556   -1.9231 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0521    2.3758   -0.4499 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6864    2.9259    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9088    0.2551    1.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.4665    0.7192    3.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3023   -0.5493    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682   -0.9879    2.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8758   -2.4710    0.4679 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.3869    1.1677    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3306   -3.9867   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052215222D          

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M  END
> <DATABASE_ID>
NP0214156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(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/C45H63N7O9/c1-9-31(46-34(53)24-30-19-14-11-15-20-30)39(54)51-38-28(8)61-45(60)37(27(6)7)50-42(57)36(26(4)5)49-41(56)35(25(2)3)48-40(55)33-21-16-22-52(33)44(59)32(47-43(38)58)23-29-17-12-10-13-18-29/h10-15,17-20,25-28,31-33,35-38H,9,16,21-24H2,1-8H3,(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H,51,54)

> <INCHI_KEY>
JACMSICGJTWEIY-UHFFFAOYSA-N

> <FORMULA>
C45H63N7O9

> <MOLECULAR_WEIGHT>
846.039

> <EXACT_MASS>
845.468726637

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.2920430629651

> <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]butanimidic acid

> <JCHEM_LOGP>
7.576140282399456

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.483134991319379

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0076417262851978

> <JCHEM_PKA_STRONGEST_BASIC>
1.8694743958910303

> <JCHEM_POLAR_SURFACE_AREA>
242.14999999999995

> <JCHEM_REFRACTIVITY>
227.86680000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <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]butanimidic 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       6.494  -5.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -5.458   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.027  -4.309   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      10.535  -4.622   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      11.017  -6.085   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.992  -7.234   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.525  -6.398   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.008  -7.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.516  -8.173   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.998  -9.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.973 -10.785   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.466 -10.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.983  -9.009   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.544  -2.847   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.569  -1.698   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       7.036  -2.534   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.554  -1.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.021  -1.907   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.513  -1.594   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.513  -2.765   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.027  -4.217   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.542  -4.497   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.056  -5.949   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.056  -7.120   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.542  -6.840   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.027  -5.388   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.086   0.982   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       0.578   0.745   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.891   2.253   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.492   1.314   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       3.598   3.629   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       5.105   3.316   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.623   4.778   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.115   5.091   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.648   5.928   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.600   5.932   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0       7.638   4.152   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.181   6.764   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.206   7.913   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.673   7.077   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.171   4.988   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.196   6.137   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      10.654   3.526   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.137   2.063   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.619   0.601   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.162   3.213   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.112   0.914   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.147  -0.226   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.086  -0.235   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   61  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   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   60                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   17   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    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]butanimidate	Generator

Chemical Formula

C₄₅H₆₃N₇O₉

Average Mass

846.0390 Da

Monoisotopic Mass

845.46873 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(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/C45H63N7O9/c1-9-31(46-34(53)24-30-19-14-11-15-20-30)39(54)51-38-28(8)61-45(60)37(27(6)7)50-42(57)36(26(4)5)49-41(56)35(25(2)3)48-40(55)33-21-16-22-52(33)44(59)32(47-43(38)58)23-29-17-12-10-13-18-29/h10-15,17-20,25-28,31-33,35-38H,9,16,21-24H2,1-8H3,(H,46,53)(H,47,58)(H,48,55)(H,49,56)(H,50,57)(H,51,54)

InChI Key

JACMSICGJTWEIY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid 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

78136536

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]butanimidic acid (NP0214156)

MOL for NP0214156 (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]butanimidic acid)

3D MOL for NP0214156 (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]butanimidic acid)

3D SDF for NP0214156 (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]butanimidic acid)

3D-SDF for NP0214156 (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]butanimidic acid)

PDB for NP0214156 (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]butanimidic acid)

3D PDB for NP0214156 (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]butanimidic acid)

SMILES for NP0214156 (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]butanimidic acid)

INCHI for NP0214156 (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]butanimidic acid)

Structure for NP0214156 (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]butanimidic acid)

3D Structure for NP0214156 (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]butanimidic acid)