NP-MRD: Showing NP-Card for n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid (NP0249479)

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Record Information

Version

2.0

Created at

2022-09-07 12:02:49 UTC

Updated at

2022-09-07 12:02:49 UTC

NP-MRD ID

NP0249479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214022D          

 70 74  0  0  0  0            999 V2000
   17.5556    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4285    0.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0708    1.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6589    1.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0166    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1750   -0.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4596   -0.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8035   -0.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4894   -1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9219   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7466   -2.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1387   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9634   -1.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   -2.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0038   -2.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1792   -2.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6668   -1.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130   -0.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9285   -2.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1656   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2750   -2.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0379   -2.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6914   -2.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1473   -3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5122   -2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6216   -3.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493   -1.9114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2053   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9681   -3.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5518   -3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3330   -2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236   -1.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795   -2.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6165   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8147   -3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3822   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9167   -2.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8073   -1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4607   -0.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444   -1.1586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005   -1.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7313   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1235   -0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9350   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5884    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3513   -0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0048    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8953    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1325    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4790    0.9805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7676    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3117    1.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1839    0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0745    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7280    1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2720    2.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3568    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4908    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8374    0.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2295    1.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6003    0.4172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2537    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1443    1.7385    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
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  9 10  1  0  0  0  0
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  9 17  1  0  0  0  0
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M  END

     RDKit          3D

144148  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072214022D          

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M  END
> <DATABASE_ID>
NP0249479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(C)O)C(C)OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N=C(O)C2CCCN2C(=O)C2CCCN2C(=O)C(N=C1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C52H74N8O10/c1-30(2)26-37-46(63)57-43(32(5)6)51(68)60-25-17-23-41(60)50(67)59-24-16-22-40(59)47(64)56-39(27-31(3)4)49(66)58(9)42(29-36-20-14-11-15-21-36)52(69)70-33(7)44(53-34(8)61)48(65)55-38(45(62)54-37)28-35-18-12-10-13-19-35/h10-15,18-21,30-33,37-44H,16-17,22-29H2,1-9H3,(H,53,61)(H,54,62)(H,55,65)(H,56,64)(H,57,63)

> <INCHI_KEY>
LQYHIZJYWFXMMH-UHFFFAOYSA-N

> <FORMULA>
C52H74N8O10

> <MOLECULAR_WEIGHT>
971.21

> <EXACT_MASS>
970.552790615

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
104.5285050250989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-9-(propan-2-yl)-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid

> <JCHEM_LOGP>
7.094034615

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.7643169778616694

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1422883789499845

> <JCHEM_PKA_STRONGEST_BASIC>
1.6514841134765144

> <JCHEM_POLAR_SURFACE_AREA>
250.17999999999998

> <JCHEM_REFRACTIVITY>
261.9574

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      32.770   0.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.533   1.543   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      33.732   2.510   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      31.097   2.099   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      29.898   1.132   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.193  -0.527   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      28.858  -1.293   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      31.367  -1.524   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      30.780  -2.948   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.588  -4.260   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.127  -4.216   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.859  -2.861   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.398  -2.818   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.206  -4.129   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.474  -5.484   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.934  -5.528   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.245  -2.831   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      28.398  -1.545   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      27.867  -3.800   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      26.442  -3.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.647  -4.741   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.071  -5.327   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      29.291  -4.387   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      28.275  -6.853   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.223  -4.154   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.427  -5.681   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      23.799  -3.568   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      22.579  -4.508   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.783  -6.034   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.207  -6.621   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.563  -6.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.155  -3.922   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.951  -2.395   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      19.935  -4.862   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      19.818  -6.397   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.321  -6.760   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.513  -5.449   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.511  -4.275   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.307  -2.749   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.527  -1.809   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      16.883  -2.163   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      15.494  -2.829   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.432  -1.714   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.164  -0.359   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.679  -0.636   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.898   0.304   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      18.091   2.349   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0      19.322  -0.283   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      20.542   0.658   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.338   2.184   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      18.914   2.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.694   1.830   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.710   4.297   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.966   0.071   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      22.170  -1.455   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      23.186   1.011   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      22.982   2.538   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      24.610   0.425   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      24.406   1.951   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      25.626   2.891   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      25.421   4.418   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      26.641   5.358   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      28.065   4.772   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      28.666   3.764   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      27.050   2.305   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.830   1.365   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      26.562   2.720   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      27.254   0.779   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      28.474   1.719   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      28.269   3.245   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   69                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   41   46                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   66                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   60                                                       
CONECT   66   58   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68    5   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₂H₇₄N₈O₁₀

Average Mass

971.2100 Da

Monoisotopic Mass

970.55279 Da

IUPAC Name

N-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-9-(propan-2-yl)-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid

Traditional Name

N-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0^{3,7}]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC1N=C(O)C(CC2=CC=CC=C2)N=C(O)C(N=C(C)O)C(C)OC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC(C)C)N=C(O)C2CCCN2C(=O)C2CCCN2C(=O)C(N=C1O)C(C)C

InChI Identifier

InChI=1S/C52H74N8O10/c1-30(2)26-37-46(63)57-43(32(5)6)51(68)60-25-17-23-41(60)50(67)59-24-16-22-40(59)47(64)56-39(27-31(3)4)49(66)58(9)42(29-36-20-14-11-15-21-36)52(69)70-33(7)44(53-34(8)61)48(65)55-38(45(62)54-37)28-35-18-12-10-13-19-35/h10-15,18-21,30-33,37-44H,16-17,22-29H2,1-9H3,(H,53,61)(H,54,62)(H,55,65)(H,56,64)(H,57,63)

InChI Key

LQYHIZJYWFXMMH-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	7.09	ChemAxon
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	1.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	250.18 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	261.96 m³·mol⁻¹	ChemAxon
Polarizability	104.53 Å³	ChemAxon
Number of Rings	5	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 n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid (NP0249479)

MOL for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

3D MOL for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

3D SDF for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

3D-SDF for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

PDB for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

3D PDB for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

SMILES for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

INCHI for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

Structure for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)

3D Structure for NP0249479 (n-[15,22-dibenzyl-11,14,17,27-tetrahydroxy-9-isopropyl-19,23-dimethyl-12,25-bis(2-methylpropyl)-2,8,21,24-tetraoxo-20-oxa-1,7,10,13,16,23,26-heptaazatricyclo[26.3.0.0³,⁷]hentriaconta-10,13,16,26-tetraen-18-yl]ethanimidic acid)