NP-MRD: Showing NP-Card for 9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone (NP0278281)

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Record Information

Version

2.0

Created at

2022-09-09 03:14:53 UTC

Updated at

2022-09-09 03:14:53 UTC

NP-MRD ID

NP0278281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205142D          

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M  END

     RDKit          3D

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  Mrv1652309092205142D          

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    2.1639   -3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875   -3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8364   -3.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -2.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1977   -1.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8198   -2.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -1.4100    0.0000 N   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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 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
 24 28  1  0  0  0  0
 28 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
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 52  1  4  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 61 57  1  4  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 66 71  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
  3 79  1  0  0  0  0
 79 80  2  0  0  0  0
 76 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1N=C(O)C2CSC(=N2)C(CC2=CC=CC=C2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(C)C(C)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C2CSC1=N2)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)

> <INCHI_KEY>
OMAHHNNQYKBGML-UHFFFAOYSA-N

> <FORMULA>
C60H79N9O9S2

> <MOLECULAR_WEIGHT>
1134.47

> <EXACT_MASS>
1133.544217508

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
120.81246686712731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-10,19,24,25,32-pentamethyl-18,28-bis(propan-2-yl)-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone

> <JCHEM_LOGP>
7.1948045910460205

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6923466548580484

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4527821701456376

> <JCHEM_PKA_STRONGEST_BASIC>
4.966786016272511

> <JCHEM_POLAR_SURFACE_AREA>
230.02999999999997

> <JCHEM_REFRACTIVITY>
310.1101000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1^{5,8}.0^{12,16}]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.402  -1.520   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.460  -0.401   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.958  -0.758   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.089   0.492   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.160   2.030   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.957   2.992   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.645   2.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.170   0.973   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       6.417   0.068   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       8.102   0.655   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.492   1.151   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       8.510  -0.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.592   0.266   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.184   1.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.694   2.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.286   3.625   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.369   4.721   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.859   4.331   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.266   2.846   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.000  -1.219   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      11.082  -0.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.408  -2.704   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.326  -3.800   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.898  -3.094   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.184  -2.247   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.387  -3.208   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.843  -4.432   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.306  -4.579   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.796  -4.968   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.878  -3.872   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.203  -6.453   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.286  -5.357   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.776  -5.747   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.828  -3.916   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      15.693  -6.842   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      17.213  -6.592   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.101  -8.327   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.019  -9.423   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      17.591  -8.717   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.673  -7.621   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.163  -8.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.245  -6.914   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.735  -7.304   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.143  -8.789   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.061  -9.884   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.571  -9.495   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.999 -10.202   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.917 -11.297   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      17.325 -12.782   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      15.427 -10.908   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.224  -9.946   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.345 -12.004   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      14.753 -13.489   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      12.855 -11.614   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0      12.447 -10.129   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.529  -9.034   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.957  -9.740   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.875 -10.836   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.385 -10.446   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.283 -12.321   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      10.549  -8.255   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       9.059  -7.866   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.977  -8.961   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       8.651  -6.381   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.961  -7.757   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.423  -7.847   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.733  -9.224   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       4.195  -9.314   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.349  -8.028   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.039  -6.651   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.577  -6.561   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0       7.161  -5.991   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       5.639  -5.760   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.754  -4.506   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       7.836  -3.411   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       5.264  -4.117   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.896  -4.825   0.000  0.00  0.00           C+0
HETATM   78  S   UNK     0       2.800  -3.743   0.000  0.00  0.00           S+0
HETATM   79  C   UNK     0       3.366  -2.243   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0       4.856  -2.632   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   79                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10    7                                                       
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   12   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41                                                       
CONECT   47   39   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   72                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   66                                                       
CONECT   72   64   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   80                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78    3   80                                                  
CONECT   80   79   76                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₇₉N₉O₉S₂

Average Mass

1134.4700 Da

Monoisotopic Mass

1133.54422 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1N=C(O)C2CSC(=N2)C(CC2=CC=CC=C2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(C)C(C)N=C(O)C(N=C(O)C(CC2=CC=CC=C2)N(C)C(=O)C2CSC1=N2)C(C)C

InChI Identifier

InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)

InChI Key

OMAHHNNQYKBGML-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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone (NP0278281)

MOL for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

3D MOL for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

3D SDF for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

3D-SDF for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

PDB for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

3D PDB for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

SMILES for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

INCHI for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

Structure for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)

3D Structure for NP0278281 (9,21,31-tribenzyl-2-ethyl-4,27,30-trihydroxy-18,28-diisopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetracyclo[32.2.1.1⁵,⁸.0¹²,¹⁶]octatriaconta-1(37),3,8(38),26,29-pentaene-11,17,20,23,33-pentone)