NP-MRD: Showing NP-Card for [(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate (NP0236112)

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Record Information

Version

2.0

Created at

2022-09-06 18:55:58 UTC

Updated at

2022-09-06 18:55:58 UTC

NP-MRD ID

NP0236112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062220562D          

 62 67  0  0  1  0            999 V2000
   -2.7982    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4920    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    0.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -0.2795    0.0000 O   0  0  0  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
   -0.4812    0.3712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6646    1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6038    2.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    2.9271    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
   -0.4036   -0.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5001    0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -0.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4228   -0.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8539    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5022    1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 N   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
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    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  0  0  0  0  0  0  0  0  0  0
    4.4098   -2.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -2.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4091   -2.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0660   -2.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0498   -3.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -4.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867   -5.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1514   -5.3371    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
   -1.4044   -2.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5623   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 11 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
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 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
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 39 60  1  0  0  0  0
 17 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  1  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    5.7512   -1.9392   -0.8781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125   -1.4275    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0850   -0.9000    1.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708   -1.5120   -0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3438   -1.0419    0.6273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5493   -2.2490    1.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8899   -3.7215    2.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3532   -3.2303    3.4954 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062220562D          

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  5 50  1  0  0  0  0
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 39 60  1  0  0  0  0
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 60 61  1  0  0  0  0
 60 62  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0236112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2=CC=NC=C2C(=O)OC[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(=O)C2=CC=CO2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C1(C)O)[C@]4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-35(49)26-11-10-14-53-26)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30?,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1

> <INCHI_KEY>
ZWMDSFIGEYLEIP-ACLKEIAGSA-N

> <FORMULA>
C41H47NO20

> <MOLECULAR_WEIGHT>
873.814

> <EXACT_MASS>
873.269142917

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
83.13238603378615

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.16177354933333504

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.846379971158864

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.088524719749572

> <JCHEM_PKA_STRONGEST_BASIC>
3.175458668944374

> <JCHEM_POLAR_SURFACE_AREA>
286.11999999999995

> <JCHEM_REFRACTIVITY>
197.80989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.223   2.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.652   0.859   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.325   0.939   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.299  -0.522   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.453  -0.798   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.898   0.693   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.241   2.541   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.127   4.301   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.278   5.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.243   5.464   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.683   0.964   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.931  -0.415   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.753  -0.334   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.435   0.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.800   1.815   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.200  -0.066   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       1.594   2.358   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       6.663   2.697   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  N   UNK     0       9.387   0.472   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       9.680  -1.040   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.517  -2.050   0.000  0.00  0.00           C+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       8.232  -3.799   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       6.171  -6.019   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.266  -5.188   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.497  -5.216   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.622  -6.843   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       2.934  -5.377   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.671  -4.421   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.123  -4.645   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.093  -6.512   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.409  -8.444   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.655  -9.399   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.283  -9.963   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.871  -3.459   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.622  -4.057   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.679  -5.934   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.392  -6.618   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.351  -6.836   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.350  -1.992   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.770  -3.039   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.158  -4.811   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.661  -5.723   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.500  -7.446   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.581  -4.549   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.120  -4.606   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.650  -3.160   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.438  -2.209   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.160  -3.068   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       2.187  -2.950   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.677  -3.182   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       3.610  -2.290   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   50                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   19                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   50   60                                             
CONECT   18   17   19                                                       
CONECT   19   18   11   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   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   60                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   45    5   17   51                                             
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   59                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   55                                                       
CONECT   60   39   17   61   62                                             
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₇NO₂₀

Average Mass

873.8140 Da

Monoisotopic Mass

873.26914 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2=CC=NC=C2C(=O)OC[C@]2(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]3(COC(=O)C2=CC=CO2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C1(C)O)[C@]4(C)O

InChI Identifier

InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)54-16-37(7)27-28(56-19(2)43)32(59-22(5)46)40(17-55-35(49)26-11-10-14-53-26)33(60-23(6)47)29(57-20(3)44)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)58-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30?,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1

InChI Key

ZWMDSFIGEYLEIP-ACLKEIAGSA-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
Tripterygium wilfordii	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	-0.16	ChemAxon
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	286.12 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	197.81 m³·mol⁻¹	ChemAxon
Polarizability	83.13 Å³	ChemAxon
Number of Rings	6	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,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate (NP0236112)

MOL for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D MOL for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D SDF for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D-SDF for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

PDB for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D PDB for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

SMILES for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

INCHI for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

Structure for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)

3D Structure for NP0236112 ([(1s,3r,17s,18r,19r,20r,21s,22r,23r,24r,25s)-18,19,21,22,24-pentakis(acetyloxy)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.0¹,²⁰.0³,²³.0⁷,¹²]pentacosa-7,9,11-trien-20-yl]methyl furan-2-carboxylate)