NP-MRD: Showing NP-Card for (1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone (NP0147597)

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Record Information

Version

2.0

Created at

2022-09-02 03:13:59 UTC

Updated at

2022-09-02 03:13:59 UTC

NP-MRD ID

NP0147597

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022205142D          

 52 56  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 38 44  1  0
  4  5  1  0
 28 10  1  0
 33 30  1  0
 43 36  1  0
 46 88  1  0
 46 89  1  0
 46 90  1  0
 44 87  1  6
 47 91  1  0
 48 92  1  0
 49 93  1  0
 51 94  1  0
 51 95  1  0
 51 96  1  0
 52 97  1  0
 52 98  1  0
  6 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 22 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 33 77  1  6
 34 78  1  1
 35 79  1  0
 35 80  1  0
 35 81  1  0
 36 82  1  6
 37 83  1  0
 37 84  1  0
 39 85  1  0
 42 86  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
M  END


  Mrv1652309022205142D          

 52 56  0  0  1  0            999 V2000
    6.3507    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944   -0.3738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -0.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854   -1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359   -1.8939    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8808   -0.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473   -1.5324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4581   -0.0272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9485   -0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688    0.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    1.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    1.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    1.2995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1056    2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6690    0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899   -0.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    1.1548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5801    2.0143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4522    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.8952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7014    2.2722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0428    3.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9693    1.8917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3238    1.1648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3788    1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    0.3194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4832   -0.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -1.2033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0363   -1.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5484   -1.3249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993   -0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083   -0.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292    0.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184   -1.7991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4182   -2.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -3.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -2.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -2.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2092   -1.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  5 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1\C=C/C=C(C)\CC2=CC(N3CC(=O)[C@@](C)(O)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC3=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)N=C(O)O3)=C(Cl)C(OC)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H46ClN3O12/c1-18-10-9-11-26(49-8)36(47)16-24(50-33(45)38-36)19(2)30-35(5,52-30)27-15-28(42)40(22-13-21(12-18)14-23(48-7)29(22)37)17-25(41)34(4,46)32(44)39(6)20(3)31(43)51-27/h9-11,13-14,19-20,24,26-27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b11-9-,18-10-/t19-,20+,24+,26-,27+,30+,34-,35+,36+/m1/s1

> <INCHI_KEY>
SACVYYUVECPLJH-NHCFIFBLSA-N

> <FORMULA>
C36H46ClN3O12

> <MOLECULAR_WEIGHT>
748.22

> <EXACT_MASS>
747.2770016

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.46417923936504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5R,6S,10S,11R,12E,14E,25R,28S)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1^{6,10}.1^{17,21}.0^{2,4}]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.4535937863333297

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.146606113435258

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7485294802662934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.151613723625655

> <JCHEM_POLAR_SURFACE_AREA>
197.25999999999996

> <JCHEM_REFRACTIVITY>
186.33159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5R,6S,10S,11R,12E,14E,25R,28S)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1^{6,10}.1^{17,21}.0^{2,4}]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.855   0.691   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.190  -0.698   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.654  -0.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.736   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.381  -0.422   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.102  -1.191   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.102  -1.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.933  -2.141   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       9.587  -3.535   0.000  0.00  0.00          Cl+0
HETATM   10  N   UNK     0       6.397  -0.020   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.889  -0.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.511  -1.384   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.075  -2.861   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.722  -0.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.771  -1.262   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.248   0.397   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.605   1.498   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.124   1.921   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.550   2.792   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.583   3.991   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.265   2.426   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.797   3.871   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.982   0.878   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.275  -0.490   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.313   2.156   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.816   3.760   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.444   3.294   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.930   1.671   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.470   1.660   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.176   4.241   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.813   5.643   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.878   5.070   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.809   3.531   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.604   2.174   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.707   2.982   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.021   0.596   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.902  -0.711   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.529  -2.246   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.068  -3.715   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0      -1.024  -2.473   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -2.052  -1.307   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.562  -1.609   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.548   0.174   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.714  -3.358   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.781  -4.583   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.375  -6.004   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.088  -4.199   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.601  -4.712   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.171  -4.823   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.504  -3.944   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.773  -4.817   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.857  -2.346   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28                                                            
CONECT   30   26   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   30   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40   44                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44   38   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    5                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₆ClN₃O₁₂

Average Mass

748.2200 Da

Monoisotopic Mass

747.27700 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H]1\C=C/C=C(C)\CC2=CC(N3CC(=O)[C@@](C)(O)C(=O)N(C)[C@@H](C)C(=O)O[C@@H](CC3=O)[C@]3(C)O[C@H]3[C@H](C)[C@@H]3C[C@@]1(O)N=C(O)O3)=C(Cl)C(OC)=C2

InChI Identifier

InChI=1S/C36H46ClN3O12/c1-18-10-9-11-26(49-8)36(47)16-24(50-33(45)38-36)19(2)30-35(5,52-30)27-15-28(42)40(22-13-21(12-18)14-23(48-7)29(22)37)17-25(41)34(4,46)32(44)39(6)20(3)31(43)51-27/h9-11,13-14,19-20,24,26-27,30,46-47H,12,15-17H2,1-8H3,(H,38,45)/b11-9-,18-10-/t19-,20+,24+,26-,27+,30+,34-,35+,36+/m1/s1

InChI Key

SACVYYUVECPLJH-NHCFIFBLSA-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	2.58	ALOGPS
logS	-4.8	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone (NP0147597)

MOL for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D MOL for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D SDF for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D-SDF for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

PDB for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D PDB for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

SMILES for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

INCHI for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

Structure for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)

3D Structure for NP0147597 ((1s,2s,4s,5r,6s,10s,11r,12e,14e,25r,28s)-20-chloro-8,10,25-trihydroxy-11,19-dimethoxy-2,5,15,25,27,28-hexamethyl-3,7,30-trioxa-9,22,27-triazapentacyclo[20.8.2.1⁶,¹⁰.1¹⁷,²¹.0²,⁴]tetratriaconta-8,12,14,17(33),18,20-hexaene-24,26,29,32-tetrone)