NP-MRD: Showing NP-Card for (1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate (NP0197957)

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Record Information

Version

2.0

Created at

2022-09-04 16:19:13 UTC

Updated at

2022-09-04 16:19:13 UTC

NP-MRD ID

NP0197957

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218192D          

 43 50  0  0  1  0            999 V2000
   -5.8483   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9081   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6886    0.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    2.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    1.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788    0.3313    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
   -2.5694    0.1718    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.5583    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9014    0.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.8344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3234   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2402   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0442   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4462   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  1  0  0  0
 19 39  1  0  0  0  0
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 40 41  1  1  0  0  0
 42 41  1  6  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END

     RDKit          3D

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   -6.3741    0.5376    3.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 30 71  1  0
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 34 73  1  0
M  CHG  2   9   1  10  -1
M  END


  Mrv1652309042218192D          

 43 50  0  0  1  0            999 V2000
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   -0.7021   -1.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5427   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    0.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0786   -0.8439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2380   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8832    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8609    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4067   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0442   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.3678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4462   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  1  0  0  0
 19 39  1  0  0  0  0
 39 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  6  0  0  0
 11 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <DATABASE_ID>
NP0197957

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@]2(N=C(O)C[S@+]2[O-])[C@]2(O)O[C@@H]3C[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CC=C4C[C@H]3O[C@@H]2O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C31H39NO10S/c1-16-11-30(32-24(34)14-43(30)38)31(37)26(40-16)41-22-10-18-3-4-21-20(28(18,15-33)12-23(22)42-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)39-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34)/t16-,19-,20+,21-,22-,23-,26+,27-,28-,29+,30-,31-,43-/m1/s1

> <INCHI_KEY>
FKNOCNQAAAQVST-WJGJIZGOSA-N

> <FORMULA>
C31H39NO10S

> <MOLECULAR_WEIGHT>
617.71

> <EXACT_MASS>
617.229467634

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.793896694428895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,3R,5S,7R,9R,10R,12R,14S,15S,18R,19R,22S,23R)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-1',5'-dihydro-4,6,11-trioxaspiro[hexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate

> <JCHEM_LOGP>
1.8357404016666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.179692219805543

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.150655943379634

> <JCHEM_PKA_STRONGEST_BASIC>
0.8094184364805421

> <JCHEM_POLAR_SURFACE_AREA>
161.17999999999998

> <JCHEM_REFRACTIVITY>
152.7885

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,3R,5S,7R,9R,10R,12R,14S,15S,18R,19R,22S,23R)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.917  -2.536   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.459  -2.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.162  -0.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.704  -0.029   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -8.752   1.100   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -8.002   2.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.649   3.842   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.491   2.147   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -6.307   0.618   0.000  0.00  0.00           S+1
HETATM   10  O   UNK     0      -4.796   0.321   0.000  0.00  0.00           O-1
HETATM   11  C   UNK     0      -6.545  -1.042   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.416   0.005   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.087  -0.544   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.928  -1.558   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.470  -1.060   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.311  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.013  -0.562   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.173   0.451   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.608  -3.584   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.448  -4.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.009  -4.099   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.307  -2.588   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.147  -1.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.444  -0.064   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.902   0.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.061  -0.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.515   0.892   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.590  -0.396   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.340   0.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.693   2.347   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.822   3.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.638   4.923   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       7.167   2.644   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.869   1.133   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.238  -1.793   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.109  -2.841   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.764  -2.091   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.626  -3.625   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.065  -4.082   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.225  -3.069   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.683  -3.566   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.842  -2.553   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.300  -3.051   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   11                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9                                                            
CONECT   11    4   12   13   42                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19   23                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   37                                             
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   29                                                       
CONECT   35   28   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   22   26   38                                             
CONECT   38   37                                                            
CONECT   39   19   40                                                       
CONECT   40   39   14   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   11   43                                                  
CONECT   43   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₉NO₁₀S

Average Mass

617.7100 Da

Monoisotopic Mass

617.22947 Da

IUPAC Name

(1'R,3R,5S,7R,9R,10R,12R,14S,15S,18R,19R,22S,23R)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-1',5'-dihydro-4,6,11-trioxaspiro[hexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate

Traditional Name

(1'R,3R,5S,7R,9R,10R,12R,14S,15S,18R,19R,22S,23R)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@]2(N=C(O)C[S@+]2[O-])[C@]2(O)O[C@@H]3C[C@]4(C=O)[C@H]5CC[C@]6(C)[C@H](CC[C@]6(O)[C@@H]5CC=C4C[C@H]3O[C@@H]2O1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C31H39NO10S/c1-16-11-30(32-24(34)14-43(30)38)31(37)26(40-16)41-22-10-18-3-4-21-20(28(18,15-33)12-23(22)42-31)5-7-27(2)19(6-8-29(21,27)36)17-9-25(35)39-13-17/h3,9,15-16,19-23,26,36-37H,4-8,10-14H2,1-2H3,(H,32,34)/t16-,19-,20+,21-,22-,23-,26+,27-,28-,29+,30-,31-,43-/m1/s1

InChI Key

FKNOCNQAAAQVST-WJGJIZGOSA-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
Asclepias tuberosa	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	1.84	ChemAxon
pKa (Strongest Acidic)	4.15	ChemAxon
pKa (Strongest Basic)	0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	152.79 m³·mol⁻¹	ChemAxon
Polarizability	63.79 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate (NP0197957)

MOL for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D MOL for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D SDF for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D-SDF for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

PDB for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D PDB for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

SMILES for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

INCHI for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

Structure for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)

3D Structure for NP0197957 ((1'r,3r,5s,7r,9r,10r,12r,14s,15s,18r,19r,22s,23r)-14-formyl-4',10,22-trihydroxy-7,18-dimethyl-19-(5-oxo-2h-furan-3-yl)-5'h-4,6,11-trioxaspiro[hexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacosane-9,2'-[1,3]thiazol]-1(25)-en-1'-ium-1'-olate)