NP-MRD: Showing NP-Card for (1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate (NP0324346)

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Record Information

Version

2.0

Created at

2022-09-12 04:22:17 UTC

Updated at

2022-09-12 04:22:17 UTC

NP-MRD ID

NP0324346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate

Description

Cytochalasin C1 belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. (1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate is found in Xylaria curta. Based on a literature review a small amount of articles have been published on Cytochalasin C1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206222D          

 40 44  0  0  1  0            999 V2000
    3.9098    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7435    2.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    1.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0748    1.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2093    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    0.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0008   -0.1389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9059   -0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341    0.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1251    0.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142    1.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778    2.1140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 40 38  1  1  0  0  0
  5 40  1  0  0  0  0
 28 40  1  0  0  0  0
 21 40  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122206222D          

 40 44  0  0  1  0            999 V2000
    3.9098    3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4676   -1.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    0.3485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3125    0.8701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5209    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    0.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4647    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4785    2.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1185    2.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.7666    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  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  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
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  1  0  0  0
  5 40  1  0  0  0  0
 28 40  1  0  0  0  0
 21 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0324346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H](O)[C@H]2O[C@H]([C@@H](OC(C)=O)[C@]34[C@H]([C@H](CC5=CC=CC=C5)N=C3O)C(C)=C(C)[C@@H](O)[C@H]24)[C@@H](O)[C@@](C)(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO9/c1-13-11-19(33)23-21-22(34)15(3)14(2)20-18(12-17-9-7-6-8-10-17)31-28(37)30(20,21)27(39-16(4)32)24(40-23)26(36)29(5,38)25(13)35/h6-10,13,18-24,26-27,33-34,36,38H,11-12H2,1-5H3,(H,31,37)/t13-,18-,19+,20-,21+,22+,23+,24-,26+,27+,29-,30+/m0/s1

> <INCHI_KEY>
GPBFGYSBPRDYJV-DYIHLKKWSA-N

> <FORMULA>
C30H39NO9

> <MOLECULAR_WEIGHT>
557.64

> <EXACT_MASS>
557.26248184

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.82395887571418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,6R,7S,10R,11S,12S,13R,14R,16S,18R)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0^{2,10}.0^{6,10}]nonadeca-4,8-dien-11-yl acetate

> <JCHEM_LOGP>
0.3830589537211966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.133820296581733

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9572562561848645

> <JCHEM_PKA_STRONGEST_BASIC>
5.283279628809652

> <JCHEM_POLAR_SURFACE_AREA>
166.10999999999999

> <JCHEM_REFRACTIVITY>
142.76230000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,6R,7S,10R,11S,12S,13R,14R,16S,18R)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0^{2,10}.0^{6,10}]nonadeca-4,8-dien-11-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       7.298   5.638   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.765   5.495   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.875   6.752   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.121   4.096   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.011   2.840   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.606   3.204   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.857   1.841   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.894   0.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.335  -0.259   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.158  -1.789   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.854   0.062   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.824   1.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.300   0.887   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.701   2.886   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.093   3.545   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.599   3.946   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.939   4.704   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.256   5.448   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.000   4.052   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.634   5.548   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.318   0.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.203  -1.239   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.456  -2.134   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.782  -1.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.606  -3.381   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.563  -0.951   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.156  -1.575   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.723   0.651   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.450   1.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.972   1.190   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.142   2.253   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.620   1.820   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.734   2.883   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.371   4.379   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.893   4.813   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.221   3.750   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.977   3.082   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.519   2.920   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.546   4.460   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.121   1.431   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   40                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16    6   20                                                  
CONECT   20   19                                                            
CONECT   21    8   22   40                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   40                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38    5   28   21                                             
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₉NO₉

Average Mass

557.6400 Da

Monoisotopic Mass

557.26248 Da

IUPAC Name

(1S,2R,3S,6R,7S,10R,11S,12S,13R,14R,16S,18R)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0^{2,10}.0^{6,10}]nonadeca-4,8-dien-11-yl acetate

Traditional Name

(1S,2R,3S,6R,7S,10R,11S,12S,13R,14R,16S,18R)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0^{2,10}.0^{6,10}]nonadeca-4,8-dien-11-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H](O)[C@H]2O[C@H]([C@@H](OC(C)=O)[C@]34[C@H]([C@H](CC5=CC=CC=C5)N=C3O)C(C)=C(C)[C@@H](O)[C@H]24)[C@@H](O)[C@@](C)(O)C1=O

InChI Identifier

InChI=1S/C30H39NO9/c1-13-11-19(33)23-21-22(34)15(3)14(2)20-18(12-17-9-7-6-8-10-17)31-28(37)30(20,21)27(39-16(4)32)24(40-23)26(36)29(5,38)25(13)35/h6-10,13,18-24,26-27,33-34,36,38H,11-12H2,1-5H3,(H,31,37)/t13-,18-,19+,20-,21+,22+,23+,24-,26+,27+,29-,30+/m0/s1

InChI Key

GPBFGYSBPRDYJV-DYIHLKKWSA-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
Oxane
Monocyclic benzene moiety
Acyloin
Tertiary alcohol
Pyrrolidine
Cyclic ketone
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Ether
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
logP	0.38	ChemAxon
pKa (Strongest Acidic)	2.96	ChemAxon
pKa (Strongest Basic)	5.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	166.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.76 m³·mol⁻¹	ChemAxon
Polarizability	57.82 Å³	ChemAxon
Number of Rings	5	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

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

146682118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate (NP0324346)

MOL for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

3D MOL for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

3D SDF for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

3D-SDF for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

PDB for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

3D PDB for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

SMILES for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

INCHI for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

Structure for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)

3D Structure for NP0324346 ((1s,2r,3s,6r,7s,10r,11s,12s,13r,14r,16s,18r)-7-benzyl-3,9,13,14,18-pentahydroxy-4,5,14,16-tetramethyl-15-oxo-19-oxa-8-azatetracyclo[10.6.1.0²,¹⁰.0⁶,¹⁰]nonadeca-4,8-dien-11-yl acetate)