NP-MRD: Showing NP-Card for n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid (NP0149528)

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Record Information

Version

2.0

Created at

2022-09-02 05:26:11 UTC

Updated at

2022-09-02 05:26:12 UTC

NP-MRD ID

NP0149528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid

Description

N-[16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,9-bis(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-hydroxybutylidene)amino]-3-methylbutanimidic 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-6-ethyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,9-bis(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-hydroxybutylidene)amino]-3-methylbutanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022207262D          

 57 59  0  0  0  0            999 V2000
    7.7763   -4.3786    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
    6.7099   -3.4274    0.0000 C   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
    5.6436   -2.4762    0.0000 N   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
    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
    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
    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
    4.5452   -3.7076    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
  4  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  4  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 11 53  1  0  0  0  0
 53 54  1  0  0  0  0
  7 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
M  END

     RDKit          3D

120122  0  0  0  0  0  0  0  0999 V2000
    9.6091    1.0042    0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -0.1076    1.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2411   -1.2409   -0.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8775   -0.6424   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.1908    0.8646 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642   -0.9345   -0.9801 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.6569   -1.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4829    0.7670   -1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.8901   -3.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.6644   -1.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    2.5821   -0.1788 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7253    3.2653    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    4.1593    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8420    3.6218    2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    4.4119    3.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    5.7640    3.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    6.3145    2.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989    5.5127    1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    3.6538   -0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2144    0.9813   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2736   -0.7320   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5571   -3.7171    1.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2652   -3.5498   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -4.1360   -0.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -3.9201   -0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931   -3.9802   -0.0693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4465   -5.4353    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -6.4142   -0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0135   -5.7481    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0149528

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N7O9/c1-10-16-30(49)44-31(22(3)4)38(53)47-34-25(9)57-41(56)33(24(7)8)46-35(50)27(11-2)42-37(52)32(23(5)6)45-36(51)29-19-15-20-48(29)40(55)28(43-39(34)54)21-26-17-13-12-14-18-26/h12-14,17-18,22-25,27-29,31-34H,10-11,15-16,19-21H2,1-9H3,(H,42,52)(H,43,54)(H,44,49)(H,45,51)(H,46,50)(H,47,53)

> <INCHI_KEY>
GWDFNWGLIREUSJ-UHFFFAOYSA-N

> <FORMULA>
C41H63N7O9

> <MOLECULAR_WEIGHT>
797.995

> <EXACT_MASS>
797.468726637

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
85.94299162447251

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,9-bis(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-hydroxybutylidene)amino]-3-methylbutanimidic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
6.877458045270535

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.490262902367095

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0239077360427467

> <JCHEM_PKA_STRONGEST_BASIC>
1.8959807348194686

> <JCHEM_POLAR_SURFACE_AREA>
242.14999999999995

> <JCHEM_REFRACTIVITY>
212.37280000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      14.516  -8.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.008  -7.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.525  -6.398   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.017  -6.085   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.992  -7.234   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      10.535  -4.622   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.027  -4.309   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.544  -2.847   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.569  -1.698   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.036  -2.534   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.554  -1.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.046  -0.758   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.563   0.704   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.021  -1.907   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.513  -1.594   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.513  -2.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.027  -4.217   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.542  -4.497   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.056  -5.949   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.056  -7.120   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.542  -6.840   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.027  -5.388   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.916  -0.018   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.086   0.982   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       0.578   0.745   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.952   0.577   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.585   1.981   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.446   3.017   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.891   2.253   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.422   2.421   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.492   1.314   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       3.598   3.629   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.105   3.316   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.623   4.778   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.115   5.091   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.648   5.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.131   4.465   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.600   5.932   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       7.638   4.152   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.663   5.301   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.181   6.764   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.206   7.913   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.171   4.988   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.196   6.137   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      10.654   3.526   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       9.629   2.376   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.137   2.063   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.619   0.601   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.162   3.213   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.112   0.914   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.147  -0.226   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.086  -0.235   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.579   0.078   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.096   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  -5.458   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.494  -5.145   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.484  -6.921   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   55                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   53                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   33   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   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   11   54                                                  
CONECT   54   53                                                            
CONECT   55    7   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
N-[16-Benzyl-6-ethyl-1,4,7,14-tetrahydroxy-12-methyl-10,17-dioxo-3,9-bis(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-hydroxybutylidene)amino]-3-methylbutanimidate	Generator

Chemical Formula

C₄₁H₆₃N₇O₉

Average Mass

797.9950 Da

Monoisotopic Mass

797.46873 Da

IUPAC Name

Traditional Name

N-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C41H63N7O9/c1-10-16-30(49)44-31(22(3)4)38(53)47-34-25(9)57-41(56)33(24(7)8)46-35(50)27(11-2)42-37(52)32(23(5)6)45-36(51)29-19-15-20-48(29)40(55)28(43-39(34)54)21-26-17-13-12-14-18-26/h12-14,17-18,22-25,27-29,31-34H,10-11,15-16,19-21H2,1-9H3,(H,42,52)(H,43,54)(H,44,49)(H,45,51)(H,46,50)(H,47,53)

InChI Key

GWDFNWGLIREUSJ-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
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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
logP	3.36	ALOGPS
logP	6.88	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.02	ChemAxon
pKa (Strongest Basic)	1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.15 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	212.37 m³·mol⁻¹	ChemAxon
Polarizability	85.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

78136633

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-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid (NP0149528)

MOL for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D MOL for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D SDF for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D-SDF for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

PDB for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D PDB for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

SMILES for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

INCHI for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

Structure for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)

3D Structure for NP0149528 (n-{16-benzyl-6-ethyl-1,4,7,14-tetrahydroxy-3,9-diisopropyl-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-hydroxybutylidene)amino]-3-methylbutanimidic acid)