NP-MRD: Showing NP-Card for (5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate (NP0201830)

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Record Information

Version

2.0

Created at

2022-09-04 20:56:15 UTC

Updated at

2022-09-04 20:56:15 UTC

NP-MRD ID

NP0201830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222562D          

 56 59  0  0  1  0            999 V2000
   -3.5612   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -3.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754   -2.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0877   -3.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.6668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2227   -0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    1.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230    0.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6514    1.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1548    0.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1035   -1.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3649   -1.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8017   -0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -2.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4564   -3.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6300   -1.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9037   -4.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -3.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607   -4.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419   -4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -5.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -5.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -6.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -7.4604    0.0000 O   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 22 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
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  9 52  1  0  0  0  0
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  7 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 48 56  1  0  0  0  0
 39 56  1  0  0  0  0
M  END

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0201830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@H]1CC2CC(O)CC(=O)OC(C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C/C3C\C(CC(CC(O)(O2)C1(C)C)O3)=C/C(=O)OC)=C/C(=O)OC)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O15/c1-9-10-34(44)54-33-21-30-18-27(43)19-37(47)53-32(24(2)42)20-29-15-26(17-36(46)51-8)22-40(48,55-29)38(3,4)12-11-28-13-25(16-35(45)50-7)14-31(52-28)23-41(49,56-30)39(33,5)6/h11-12,16-17,24,27-33,42-43,48-49H,9-10,13-15,18-23H2,1-8H3/b12-11-,25-16+,26-17+/t24-,27?,28?,29+,30?,31?,32?,33+,40-,41?/m1/s1

> <INCHI_KEY>
UYHQBUSZLQOCRF-WDQVGQMISA-N

> <FORMULA>
C41H62O15

> <MOLECULAR_WEIGHT>
794.932

> <EXACT_MASS>
794.408871296

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.06240378972583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z,8E,11R,13E,15S,25S)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^{3,7}.1^{11,15}]nonacos-8-en-25-yl butanoate

> <JCHEM_LOGP>
3.641649762666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.836137327945382

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.234373593894096

> <JCHEM_PKA_STRONGEST_BASIC>
-2.835831283492249

> <JCHEM_POLAR_SURFACE_AREA>
213.80999999999995

> <JCHEM_REFRACTIVITY>
202.18810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8E,11R,13E,15S,25S)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1^{3,7}.1^{11,15}]nonacos-8-en-25-yl butanoate

> <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      -6.648  -5.618   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.109  -5.671   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.293  -4.365   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.754  -4.418   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.030  -5.777   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.939  -3.111   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.400  -3.164   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.416  -1.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.955  -1.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.714  -0.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.839   0.862   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.977   2.138   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.235   1.514   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.763   1.702   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.816   3.241   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.275   1.409   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.622   0.663   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.570   1.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.095   1.664   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.992   3.305   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.673  -0.462   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.325  -1.858   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.864  -1.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.588  -3.270   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.127  -3.323   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.942  -2.016   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.218  -0.657   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      17.481  -2.069   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      18.296  -0.763   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.772  -4.576   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.233  -4.524   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.052  -5.828   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      10.509  -3.164   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.474  -6.245   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.926  -6.760   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.020  -7.685   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.349  -7.296   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.953  -7.948   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.425  -8.136   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.899  -9.584   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.382  -9.852   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.857 -11.299   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.847 -12.479   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.321 -13.926   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.364 -12.210   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.354 -13.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.392  -8.673   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.918  -7.225   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.515  -5.972   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.863  -4.576   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.014  -5.861   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       2.679  -3.270   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.324  -4.524   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.217  -6.060   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.009  -5.294   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.434  -6.957   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   53                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   52                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   24   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31   22                                                       
CONECT   34   31   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   56                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   41   48                                                       
CONECT   48   47   49   56                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50    9                                                       
CONECT   53   50    7   54   55                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   48   39                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₅

Average Mass

794.9320 Da

Monoisotopic Mass

794.40887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@H]1CC2CC(O)CC(=O)OC(C[C@@H]3C\C(C[C@@](O)(O3)C(C)(C)\C=C/C3C\C(CC(CC(O)(O2)C1(C)C)O3)=C/C(=O)OC)=C/C(=O)OC)[C@@H](C)O

InChI Identifier

InChI=1S/C41H62O15/c1-9-10-34(44)54-33-21-30-18-27(43)19-37(47)53-32(24(2)42)20-29-15-26(17-36(46)51-8)22-40(48,55-29)38(3,4)12-11-28-13-25(16-35(45)50-7)14-31(52-28)23-41(49,56-30)39(33,5)6/h11-12,16-17,24,27-33,42-43,48-49H,9-10,13-15,18-23H2,1-8H3/b12-11-,25-16+,26-17+/t24-,27?,28?,29+,30?,31?,32?,33+,40-,41?/m1/s1

InChI Key

UYHQBUSZLQOCRF-WDQVGQMISA-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
Bugula neritina	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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate (NP0201830)

MOL for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

3D MOL for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

3D SDF for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

3D-SDF for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

PDB for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

3D PDB for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

SMILES for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

INCHI for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

Structure for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)

3D Structure for NP0201830 ((5z,8e,11r,13e,15s,25s)-1,11,21-trihydroxy-17-[(1r)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-25-yl butanoate)