NP-MRD: Showing NP-Card for Kronopolitide D (NP0350833)

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Record Information

Version

2.0

Created at

2025-03-12 17:30:27 UTC

Updated at

2025-12-20 03:39:34 UTC

NP-MRD ID

NP0350833

Natural Product DOI

https://doi.org/10.57994/3818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kronopolitide D

Description

Based on a literature review very few articles have been published on Kronopolitide D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 06092317372D          

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M  END


  Mrv2104 06092317372D          

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M  END
> <DATABASE_ID>
NP0350833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2CC[C@H](OC(=O)[C@H](C)[C@H](O[C@H]3CC[C@H](O)[C@H](C)O3)C(\C)=C\C3=CC4=C(C=C3)C(O)=C(C)C=C4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)\C=C/[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C92H148O34/c1-15-69(49(7)79(106)50(8)80(107)51(9)84-46(4)23-27-58(95)18-16-20-59(96)37-61(98)38-62(99)39-63-41-68(102)86(111)92(115,126-63)87(112)78(105)45(3)22-26-57(94)19-17-21-60(97)40-67(101)44(2)24-31-73(103)123-84)119-76-42-91(14,114)88(55(13)118-76)125-75-33-30-70(54(12)117-75)120-89(113)52(10)85(124-74-32-29-66(100)53(11)116-74)48(6)34-56-25-28-64-65(36-56)71(35-47(5)77(64)104)121-90-83(110)82(109)81(108)72(43-93)122-90/h23-25,27-28,31,34-36,44-46,49-55,57-63,66-70,72,74-76,78-86,88,90,93-102,104-111,114-115H,15-22,26,29-30,32-33,37-43H2,1-14H3/b27-23-,31-24-,48-34+/t44-,45+,46-,49-,50+,51-,52+,53-,54-,55-,57+,58-,59+,60+,61+,62-,63+,66-,67+,68-,69-,70-,72+,74-,75-,76-,78-,79-,80-,81+,82-,83+,84-,85+,86+,88+,90+,91+,92+/m0/s1

> <INCHI_KEY>
LLUUWEHLKYVGII-NIDVKXDESA-N

> <FORMULA>
C92H148O34

> <MOLECULAR_WEIGHT>
1798.162

> <EXACT_MASS>
1796.985201846

> <JCHEM_ACCEPTOR_COUNT>
32

> <JCHEM_ATOM_COUNT>
274

> <JCHEM_AVERAGE_POLARIZABILITY>
195.7335272678452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,6S)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,20S,21R,23R,27R,30R,31S,33R,34R,35S)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S,4E)-5-(5-hydroxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)-3-{[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dimethylpent-4-enoate

> <JCHEM_LOGP>
4.209629507333341

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.93985281639645

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.16782350811896

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3220171068847244

> <JCHEM_POLAR_SURFACE_AREA>
557.3400000000003

> <JCHEM_REFRACTIVITY>
458.3402999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,6S)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,20S,21R,23R,27R,30R,31S,33R,34R,35S)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S,4E)-5-(5-hydroxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)-3-{[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dimethylpent-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUN-23         0                                  
HETATM    1  C   UNK     0      34.478   3.557   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.153   2.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.811   1.381   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.203  -0.108   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.314  -1.644   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      34.141  -3.174   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      33.689  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.114  -5.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      35.319  -6.758   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.333  -4.291   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      36.127  -2.765   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      37.757  -4.876   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.963  -6.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.976  -3.935   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      38.771  -2.409   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      40.401  -4.521   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.606  -6.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.620  -3.580   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      43.044  -4.165   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      44.263  -3.224   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      44.058  -1.698   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      45.277  -0.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.072   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      46.702  -1.342   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      47.921  -0.401   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      49.345  -0.986   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.564  -0.045   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      51.989  -0.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.194  -2.157   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      53.618  -2.742   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      53.824  -4.268   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.248  -4.853   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.454  -6.380   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.878  -6.965   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.097  -6.024   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      57.084  -8.491   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      58.508  -9.076   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      58.713 -10.603   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      60.138 -11.188   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      61.357 -10.247   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      62.781 -10.832   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      64.000  -9.891   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      62.987 -12.358   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      64.411 -12.944   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      61.768 -13.299   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      60.343 -12.714   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      59.124 -13.655   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      59.330 -15.181   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      60.754 -15.767   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      60.959 -17.293   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      62.384 -17.878   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      62.589 -19.404   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      59.740 -18.234   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      59.946 -19.760   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      58.316 -17.649   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      57.097 -18.590   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      58.110 -16.122   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      56.686 -15.537   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      61.152  -8.721   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      59.727  -8.135   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      54.235  -7.321   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      54.440  -8.847   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      53.221  -9.788   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      53.426 -11.314   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      54.851 -11.899   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      55.056 -13.426   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      56.070 -10.958   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      57.494 -11.544   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      55.864  -9.432   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      56.467  -3.912   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      52.605  -5.209   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      50.975  -3.098   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      51.180  -4.624   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      49.550  -2.512   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      46.907  -2.868   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      48.374  -2.401   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      47.622  -4.232   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      45.688  -3.809   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      41.415  -2.053   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      42.634  -1.112   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      32.975  -6.011   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      34.268  -6.848   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      32.022  -7.221   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      30.864  -8.235   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      29.538  -9.019   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      30.196 -10.412   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      28.091  -9.547   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      26.572  -9.799   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      25.032  -9.768   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      23.524  -9.454   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      23.073 -10.927   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      22.100  -8.869   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      20.807  -8.032   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      19.855  -9.242   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      19.691  -6.972   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      18.788  -5.724   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      17.462  -6.508   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0      18.129  -4.332   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      35.853  -1.675   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      32.250   4.021   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      33.409   5.035   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      31.133   5.081   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      29.840   5.918   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      30.555   7.283   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      28.416   6.503   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0      26.908   6.817   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0      25.368   6.848   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      23.849   6.596   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      23.458   8.085   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      22.402   6.069   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      21.077   5.285   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      19.918   4.270   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      18.801   5.331   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      18.965   3.061   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      17.673   3.898   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      18.251   1.696   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      17.792  -0.176   0.000  0.00  0.00           C+0
HETATM  118  O   UNK     0      16.854   1.046   0.000  0.00  0.00           O+0
HETATM  119  C   UNK     0      16.252  -0.145   0.000  0.00  0.00           C+0
HETATM  120  O   UNK     0      15.509   1.204   0.000  0.00  0.00           O+0
HETATM  121  C   UNK     0      15.455  -1.462   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      13.916  -1.431   0.000  0.00  0.00           O+0
HETATM  123  C   UNK     0      16.198  -2.811   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      17.738  -2.842   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0      18.535  -1.525   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      16.811   2.241   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3  100                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   99                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   81                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   79                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   78                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   75                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   74                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   72                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   71                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34   61                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   60                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41   59                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   39   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
CONECT   59   40   60                                                       
CONECT   60   59   37                                                       
CONECT   61   33   62                                                       
CONECT   62   61   63   69                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   62                                                       
CONECT   70   32                                                            
CONECT   71   31                                                            
CONECT   72   29   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   26                                                       
CONECT   75   24   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75   20                                                       
CONECT   79   18   80                                                       
CONECT   80   79                                                            
CONECT   81    7   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96  124                                                       
CONECT   99    5                                                            
CONECT  100    2  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108  111                                                       
CONECT  111  110  112                                                       
CONECT  112  111  113  114                                                  
CONECT  113  112                                                            
CONECT  114  112  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117  126                                                  
CONECT  117  116  118  119  125                                             
CONECT  118  117                                                            
CONECT  119  117  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119  122  123                                                  
CONECT  122  121                                                            
CONECT  123  121  124                                                       
CONECT  124  123   98  125                                                  
CONECT  125  124  117                                                       
CONECT  126  116                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  266    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₂H₁₄₈O₃₄

Average Mass

1798.1620 Da

Monoisotopic Mass

1796.98520 Da

IUPAC Name

(2S,3S,6S)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,20S,21R,23R,27R,30R,31S,33R,34R,35S)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S,4E)-5-(5-hydroxy-6-methyl-8-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)-3-{[(2R,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dimethylpent-4-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2CC[C@H](OC(=O)[C@H](C)[C@H](O[C@H]3CC[C@H](O)[C@H](C)O3)C(\C)=C\C3=CC4=C(C=C3)C(O)=C(C)C=C4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)\C=C/[C@@H]1C

InChI Identifier

InChI=1S/C92H148O34/c1-15-69(49(7)79(106)50(8)80(107)51(9)84-46(4)23-27-58(95)18-16-20-59(96)37-61(98)38-62(99)39-63-41-68(102)86(111)92(115,126-63)87(112)78(105)45(3)22-26-57(94)19-17-21-60(97)40-67(101)44(2)24-31-73(103)123-84)119-76-42-91(14,114)88(55(13)118-76)125-75-33-30-70(54(12)117-75)120-89(113)52(10)85(124-74-32-29-66(100)53(11)116-74)48(6)34-56-25-28-64-65(36-56)71(35-47(5)77(64)104)121-90-83(110)82(109)81(108)72(43-93)122-90/h23-25,27-28,31,34-36,44-46,49-55,57-63,66-70,72,74-76,78-86,88,90,93-102,104-111,114-115H,15-22,26,29-30,32-33,37-43H2,1-14H3/b27-23-,31-24-,48-34+/t44-,45+,46-,49-,50+,51-,52+,53-,54-,55-,57+,58-,59+,60+,61+,62-,63+,66-,67+,68-,69-,70-,72+,74-,75-,76-,78-,79-,80-,81+,82-,83+,84-,85+,86+,88+,90+,91+,92+/m0/s1

InChI Key

LLUUWEHLKYVGII-NIDVKXDESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
JRES NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
CARBON NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, CD₃OD, simulated)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. CA-143054		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	4.21	ChemAxon
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	32	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	557.34 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	458.34 m³·mol⁻¹	ChemAxon
Polarizability	195.73 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kronopolitide D (NP0350833)

MOL for NP0350833 (Kronopolitide D)

3D MOL for NP0350833 (Kronopolitide D)

3D SDF for NP0350833 (Kronopolitide D)

3D-SDF for NP0350833 (Kronopolitide D)

PDB for NP0350833 (Kronopolitide D)

3D PDB for NP0350833 (Kronopolitide D)

SMILES for NP0350833 (Kronopolitide D)

INCHI for NP0350833 (Kronopolitide D)

Structure for NP0350833 (Kronopolitide D)

3D Structure for NP0350833 (Kronopolitide D)