NP-MRD: Showing NP-Card for [(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate (NP0298866)

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Record Information

Version

2.0

Created at

2022-09-10 10:23:11 UTC

Updated at

2022-09-10 10:23:11 UTC

NP-MRD ID

NP0298866

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212232D          

 51 55  0  0  1  0            999 V2000
   -2.8066   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7787   -0.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5881   -0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0076    1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 26 69  1  0
 27 70  1  0
 28 71  1  0
 50 89  1  0
 50 90  1  0
 50 91  1  0
 51 92  1  0
M  END


  Mrv1652309102212232D          

 51 55  0  0  1  0            999 V2000
   -2.8066   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3169   -1.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -0.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4971   -1.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -0.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875   -1.0673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7787   -0.4276    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5881   -0.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9404   -0.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645    0.8148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076    1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4988   -0.2222    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3059   -0.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6837   -0.8985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4228   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292    0.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8352    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6608    1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684    1.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287    0.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1855   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -1.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -1.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3661   -1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.3486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6873   -2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6770   -3.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -2.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -2.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0660   -2.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2281   -3.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2924   -3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017   -4.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2787   -1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579   -2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -3.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -2.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.5805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9504   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430   -1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 12  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 38 49  1  0  0  0  0
 17 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0298866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H](C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C(=O)[C@@H]4[C@@H](O)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H41NO16/c1-14-15(2)29(42)50-27-24(47-17(4)37)28(49-19(6)39)33(13-45-16(3)36)26(48-18(5)38)23(40)21-25(41)34(33,32(27,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,24-28,41,44H,12-13H2,1-8H3/t14-,15-,21+,24-,25?,26+,27-,28-,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
GARAEILXWIXANX-HJHMHXCZSA-N

> <FORMULA>
C34H41NO16

> <MOLECULAR_WEIGHT>
719.693

> <EXACT_MASS>
719.242534244

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.56679294573365

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl acetate

> <JCHEM_LOGP>
-0.5266987436666695

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.681192966346753

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.8525755369807

> <JCHEM_PKA_STRONGEST_BASIC>
2.6118313980162187

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993

> <JCHEM_REFRACTIVITY>
163.85070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.239  -4.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.325  -2.888   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.941  -1.476   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.795  -3.060   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.880  -1.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.350  -1.992   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.453  -0.798   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.964  -1.096   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.978   0.063   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.489  -0.234   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.480   1.521   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.898   0.693   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.881   1.879   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.683   0.964   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.931  -0.415   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.571  -0.754   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.276  -1.677   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.656  -0.718   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.294   0.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.559   2.245   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.100   2.265   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.671   2.252   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.899   1.270   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.034   2.311   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.768  -0.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.931   0.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.387   0.472   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.680  -1.040   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.517  -2.050   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       7.061  -1.547   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.739  -3.106   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.150  -3.722   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.828  -4.384   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.883  -5.506   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.497  -5.216   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.997  -6.672   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.934  -5.377   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.671  -4.421   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.123  -4.645   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.426  -6.083   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.546  -7.278   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.066  -7.034   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.003  -8.717   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.871  -3.459   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.387  -3.732   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.908  -5.182   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.914  -6.358   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.424  -5.455   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.187  -2.950   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.641  -3.459   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.440  -2.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17   44                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6   18   49                                             
CONECT   18   17   19                                                       
CONECT   19   18   14   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39    6   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   38   17   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁NO₁₆

Average Mass

719.6930 Da

Monoisotopic Mass

719.24253 Da

IUPAC Name

[(1S,3R,13S,14S,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-20-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H](C)C(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(COC(C)=O)[C@H](OC(C)=O)C(=O)[C@@H]4[C@@H](O)[C@]3(O[C@@]4(C)COC(=O)C3=CC=CN=C13)[C@@]2(C)O

InChI Identifier

InChI=1S/C34H41NO16/c1-14-15(2)29(42)50-27-24(47-17(4)37)28(49-19(6)39)33(13-45-16(3)36)26(48-18(5)38)23(40)21-25(41)34(33,32(27,8)44)51-31(21,7)12-46-30(43)20-10-9-11-35-22(14)20/h9-11,14-15,21,24-28,41,44H,12-13H2,1-8H3/t14-,15-,21+,24-,25?,26+,27-,28-,31-,32-,33+,34-/m0/s1

InChI Key

GARAEILXWIXANX-HJHMHXCZSA-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

Species Name	Source	Reference
Euonymus alatus	LOTUS Database	35616633

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	-0.53	ChemAxon
pKa (Strongest Acidic)	9.85	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	163.85 m³·mol⁻¹	ChemAxon
Polarizability	68.57 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 [(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate (NP0298866)

MOL for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D MOL for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D SDF for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D-SDF for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

PDB for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D PDB for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

SMILES for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

INCHI for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

Structure for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)

3D Structure for NP0298866 ([(1s,3r,13s,14s,17s,18r,19r,20s,21s,23r,24r,25s)-18,19,21-tris(acetyloxy)-24,25-dihydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl acetate)