NP-MRD: Showing NP-Card for (1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate (NP0306973)

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Record Information

Version

2.0

Created at

2022-09-10 23:47:14 UTC

Updated at

2022-09-10 23:47:14 UTC

NP-MRD ID

NP0306973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate

Description

6-O-acetyl-6-epi-19,20-epoxycytochalasin P belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. (1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate is found in Xylaria curta. Based on a literature review very few articles have been published on 6-O-acetyl-6-epi-19,20-epoxycytochalasin P.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112201472D          

 42 46  0  0  1  0            999 V2000
    3.5925   -0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    0.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.4888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -2.4766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1261   -1.9646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9100   -1.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4069   -3.2696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2864   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -4.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655   -4.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2926   -4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5219   -2.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5 42  1  0  0  0  0
 19 42  1  0  0  0  0
 30 42  1  0  0  0  0
M  END

     RDKit          3D

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    3.7662   -2.0216    1.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112201472D          

 42 46  0  0  1  0            999 V2000
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    2.2926   -4.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283   -3.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -2.8465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1640   -2.6770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2298   -3.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0929   -1.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6328   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -2.1439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -1.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -2.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838   -1.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4576   -1.2785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1329   -0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -1.4480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9312   -0.9614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7895   -0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    1.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2783   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.4447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3469   -2.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6308   -3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5219   -2.2320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  1  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 40  1  1  0  0  0
  5 42  1  0  0  0  0
 19 42  1  0  0  0  0
 30 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)C(=O)[C@](C)(O)[C@H]3O[C@H]3[C@H]2OC(C)=O)[C@H](O)[C@@]1(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO9/c1-16-11-10-14-21-26(37)31(6,42-19(4)35)17(2)23-22(15-20-12-8-7-9-13-20)33-29(38)32(21,23)28(40-18(3)34)24-27(41-24)30(5,39)25(16)36/h7-10,12-14,16-17,21-24,26-28,37,39H,11,15H2,1-6H3,(H,33,38)/b14-10+/t16-,17-,21-,22-,23-,24+,26-,27-,28+,30-,31-,32-/m0/s1

> <INCHI_KEY>
RHRUZRRPAFYEFS-UYFLIAJASA-N

> <FORMULA>
C32H41NO9

> <MOLECULAR_WEIGHT>
583.678

> <EXACT_MASS>
583.278131904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.96231627343162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,8S,10E,12R,13S,14S,15S,16R,17S)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadeca-10,18-dien-2-yl acetate

> <JCHEM_LOGP>
2.1109541871450395

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.219569458443967

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0261812997186763

> <JCHEM_PKA_STRONGEST_BASIC>
5.400815821491941

> <JCHEM_POLAR_SURFACE_AREA>
155.25

> <JCHEM_REFRACTIVITY>
151.04290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,8S,10E,12R,13S,14S,15S,16R,17S)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0^{1,16}.0^{3,5}]nonadeca-10,18-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       6.706  -1.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.762  -1.040   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.936   0.655   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.844  -2.779   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.623  -4.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.835  -3.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.299  -3.188   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.982  -4.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.359  -6.103   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.001  -5.568   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.901  -6.869   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.814  -7.726   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.962  -8.904   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.787  -8.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.989 -10.474   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.280  -8.557   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.800  -7.093   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.293  -6.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.813  -5.313   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.306  -4.997   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.429  -6.432   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.173  -3.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.181  -2.273   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.809  -4.002   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.431  -3.648   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.678  -4.658   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.263  -2.280   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.854  -2.387   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.248  -0.877   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.361  -2.703   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.605  -1.795   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.340  -0.185   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.933   0.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.189   2.037   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.633   2.574   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.819   1.593   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.563   0.074   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.120  -0.463   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       4.853  -2.697   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.381  -4.163   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.911  -5.757   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.841  -4.166   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    8                                                       
CONECT    8    7    6    9                                                  
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   28                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   22   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   42                                                  
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    5   19   30                                             
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₉

Average Mass

583.6780 Da

Monoisotopic Mass

583.27813 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@@]22[C@@H](\C=C\C[C@H](C)C(=O)[C@](C)(O)[C@H]3O[C@H]3[C@H]2OC(C)=O)[C@H](O)[C@@]1(C)OC(C)=O

InChI Identifier

InChI=1S/C32H41NO9/c1-16-11-10-14-21-26(37)31(6,42-19(4)35)17(2)23-22(15-20-12-8-7-9-13-20)33-29(38)32(21,23)28(40-18(3)34)24-27(41-24)30(5,39)25(16)36/h7-10,12-14,16-17,21-24,26-28,37,39H,11,15H2,1-6H3,(H,33,38)/b14-10+/t16-,17-,21-,22-,23-,24+,26-,27-,28+,30-,31-,32-/m0/s1

InChI Key

RHRUZRRPAFYEFS-UYFLIAJASA-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
Xylaria curta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Isoindolone
Benzenoid
2-pyrrolidone
Pyrrolidone
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Acyloin
Tertiary alcohol
Pyrrolidine
Cyclic alcohol
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

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

146683436

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate (NP0306973)

MOL for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

3D MOL for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

3D SDF for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

3D-SDF for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

PDB for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

3D PDB for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

SMILES for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

INCHI for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

Structure for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)

3D Structure for NP0306973 ((1r,2s,3s,5s,6r,8s,10e,12r,13s,14s,15s,16r,17s)-14-(acetyloxy)-17-benzyl-6,13,19-trihydroxy-6,8,14,15-tetramethyl-7-oxo-4-oxa-18-azatetracyclo[10.7.0.0¹,¹⁶.0³,⁵]nonadeca-10,18-dien-2-yl acetate)