NP-MRD: Showing NP-Card for 2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid (NP0168809)

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Record Information

Version

2.0

Created at

2022-09-03 04:40:19 UTC

Updated at

2022-09-03 04:40:19 UTC

NP-MRD ID

NP0168809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206402D          

 58 61  0  0  0  0            999 V2000
    7.3194   -5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961   -5.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675   -5.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9086   -4.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -4.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -4.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7925   -3.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5272   -2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -2.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460   -2.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -2.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -1.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312   -0.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1873   -0.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -1.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996   -2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -1.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    0.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    0.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3311    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    0.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    2.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7444    1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    3.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974    2.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    2.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505    2.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943    3.3855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.9839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    1.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8934   -0.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3495   -0.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5157   -3.0644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2211   -3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6497   -3.5232    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 43 44  2  0  0  0  0
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 17 51  1  0  0  0  0
 51 52  1  0  0  0  0
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  9 55  1  0  0  0  0
 55 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

125128  0  0  0  0  0  0  0  0999 V2000
    9.1734   -1.6909    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6473   -1.2383   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -2.2763   -1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.5507   -2.5393   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7345   -1.3207   -0.2852 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5570   -1.6389    0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116   -0.3726    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    0.8061    0.0632 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4392    1.4061    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.8816    0.2856 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2878    2.2211    1.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4672    0.9694    0.2724 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5945   -2.4920    1.6397 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2692    2.0717   -0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2511    3.0852   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1233    3.7767   -1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9946    4.5220   -2.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241    4.3783   -1.2659 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    5.5689   -1.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0352   -2.5507   -1.8251 H   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>
NP0168809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CC1CCC(O)(OC1CC)C(C)(O)C(O)=NC1C(OC(=O)CN(C)C(=O)CN(C)C(=O)CCC(=O)C2CCCNN2C(=O)C2CCCNN2C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H67N7O11/c1-9-25(5)21-26-17-18-40(56,58-30(26)10-2)39(6,55)38(54)43-34-35(24(3)4)57-33(51)23-45(8)32(50)22-44(7)31(49)16-15-29(48)27-13-11-19-41-46(27)36(52)28-14-12-20-42-47(28)37(34)53/h24-28,30,34-35,41-42,55-56H,9-23H2,1-8H3,(H,43,54)

> <INCHI_KEY>
PMUIIZVSODKFLV-UHFFFAOYSA-N

> <FORMULA>
C40H67N7O11

> <MOLECULAR_WEIGHT>
822.014

> <EXACT_MASS>
821.489856005

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
87.32867143102737

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[15,18-dimethyl-2,9,13,16,19,22-hexaoxo-11-(propan-2-yl)-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0^{3,8}]heptacosan-10-yl]-2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxypropanimidic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
-0.5993450807626066

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.984743228343946

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7157761730532117

> <JCHEM_PKA_STRONGEST_BASIC>
4.552728012037163

> <JCHEM_POLAR_SURFACE_AREA>
230.94999999999996

> <JCHEM_REFRACTIVITY>
231.9365000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0^{3,8}]heptacosan-10-yl}propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      13.663 -10.455   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.313 -11.196   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.996 -10.397   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.646 -11.138   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.029  -8.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.713  -8.059   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.363  -8.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.046  -8.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.079  -6.461   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.557  -6.696   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.584  -5.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.042  -4.508   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.126  -5.498   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.089  -3.545   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.690  -4.190   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       7.104  -2.387   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.609  -0.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.098  -0.629   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.603   0.830   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       4.083  -1.787   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       4.578  -3.245   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       3.563  -4.403   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.053  -4.103   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.557  -2.644   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.573  -1.486   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.962   0.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.124   1.095   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       0.618   0.837   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      -0.840   0.341   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -1.998   1.356   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.698   2.867   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.240   3.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.918   2.347   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.448   2.528   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.527   1.430   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.612   3.746   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.123   3.446   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.138   4.604   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.643   6.062   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       7.649   4.304   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       8.144   2.846   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.664   5.462   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.174   5.162   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.189   6.320   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      10.669   3.703   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      12.180   3.403   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.654   2.545   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.150   1.087   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.660   0.787   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       9.134  -0.071   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.624   0.229   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.119  -1.229   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.978  -2.762   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.630  -1.529   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.429  -5.720   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.746  -6.519   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.096  -5.778   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.413  -6.577   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                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   55                                             
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   51                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   17   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55    9   56                                                       
CONECT   56   55    6   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₇N₇O₁₁

Average Mass

822.0140 Da

Monoisotopic Mass

821.48986 Da

IUPAC Name

N-[15,18-dimethyl-2,9,13,16,19,22-hexaoxo-11-(propan-2-yl)-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0^{3,8}]heptacosan-10-yl]-2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxypropanimidic acid

Traditional Name

2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-N-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0^{3,8}]heptacosan-10-yl}propanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)CC1CCC(O)(OC1CC)C(C)(O)C(O)=NC1C(OC(=O)CN(C)C(=O)CN(C)C(=O)CCC(=O)C2CCCNN2C(=O)C2CCCNN2C1=O)C(C)C

InChI Identifier

InChI=1S/C40H67N7O11/c1-9-25(5)21-26-17-18-40(56,58-30(26)10-2)39(6,55)38(54)43-34-35(24(3)4)57-33(51)23-45(8)32(50)22-44(7)31(49)16-15-29(48)27-13-11-19-41-46(27)36(52)28-14-12-20-42-47(28)37(34)53/h24-28,30,34-35,41-42,55-56H,9-23H2,1-8H3,(H,43,54)

InChI Key

PMUIIZVSODKFLV-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

Classification

Not classified

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	1.25	ALOGPS
logP	-0.6	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	4.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	230.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	231.94 m³·mol⁻¹	ChemAxon
Polarizability	87.33 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid (NP0168809)

MOL for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

3D MOL for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

3D SDF for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

3D-SDF for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

PDB for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

3D PDB for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

SMILES for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

INCHI for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

Structure for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)

3D Structure for NP0168809 (2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxy-n-{11-isopropyl-15,18-dimethyl-2,9,13,16,19,22-hexaoxo-12-oxa-1,7,8,15,18,27-hexaazatricyclo[21.4.0.0³,⁸]heptacosan-10-yl}propanimidic acid)