NP-MRD: Showing NP-Card for (1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one (NP0195397)

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Record Information

Version

2.0

Created at

2022-09-04 13:15:06 UTC

Updated at

2022-09-04 13:15:06 UTC

NP-MRD ID

NP0195397

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one

Description

Petunianine B belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively. (1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one is found in Petunia integrifolia. Based on a literature review very few articles have been published on Petunianine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042215152D          

 40 47  0  0  1  0            999 V2000
    0.0821   -3.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1881    0.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2535   -1.1255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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 37 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042215152D          

 40 47  0  0  1  0            999 V2000
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   -0.9086    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0154    3.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3201    3.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    2.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296    1.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8012    0.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -2.5936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5134   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -1.6667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5013   -0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -3.5205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5013   -4.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965   -4.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -5.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -5.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732   -5.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -4.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134   -3.3369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -3.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -1.5247    0.0000 C   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  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  1  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
  7 23  1  0  0  0  0
 24  2  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 29 36  1  0  0  0  0
 24 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0195397

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C1CCC2[C@@H]3C4OC4[C@@]4(CCC(=O)O4)[C@H](C)C3=CC[C@]12C)[C@H]1C[C@@]2(C)O[C@](OC2(C)C)(O1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H43NO6/c1-18(24-16-31(6)29(3,4)39-33(37-24,40-31)20-8-7-15-34-17-20)22-9-10-23-26-21(11-13-30(22,23)5)19(2)32(28-27(26)36-28)14-12-25(35)38-32/h7-8,11,15,17-19,22-24,26-28H,9-10,12-14,16H2,1-6H3/t18-,19+,22?,23?,24+,26+,27?,28?,30+,31+,32+,33-/m0/s1

> <INCHI_KEY>
BJKGLGPBYJCOBX-PHHQMGFKSA-N

> <FORMULA>
C33H43NO6

> <MOLECULAR_WEIGHT>
549.708

> <EXACT_MASS>
549.309038109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
59.18900654359186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,6'R,10'R)-6',10'-dimethyl-5'-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-5-one

> <JCHEM_LOGP>
4.940465799333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.228619223968105

> <JCHEM_POLAR_SURFACE_AREA>
79.41000000000001

> <JCHEM_REFRACTIVITY>
148.1394

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,6'R,10'R)-6',10'-dimethyl-5'-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-5-one

> <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       0.153  -6.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.617  -4.841   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.153  -3.508   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.685  -3.347   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.005  -1.840   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.671  -1.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.351   0.436   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.114   0.912   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.258  -0.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.938  -1.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.473  -2.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.504  -3.245   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.434   2.418   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.898   2.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.289   3.449   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.696   4.075   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.535   5.607   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.029   5.927   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.598   7.334   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.741   4.593   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.175   2.973   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.640   2.497   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.496   1.466   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.157  -4.841   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.825  -3.454   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.326  -3.111   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.669  -1.610   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.759  -4.841   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.326  -6.572   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.669  -8.073   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.540  -9.120   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.883 -10.622   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.354 -11.076   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -6.483 -10.028   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -6.141  -8.527   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.825  -6.229   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.530  -5.611   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -5.530  -4.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.070  -4.106   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.463  -2.846   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6    3   12                                             
CONECT   12   11                                                            
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   21                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15                                                       
CONECT   21   15   22   23                                                  
CONECT   22   21   23                                                       
CONECT   23   22   21    7                                                  
CONECT   24    2   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   36   37                                             
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   29   24                                                       
CONECT   37   29   38                                                       
CONECT   38   37   26   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₃NO₆

Average Mass

549.7080 Da

Monoisotopic Mass

549.30904 Da

IUPAC Name

(1'S,2R,6'R,10'R)-6',10'-dimethyl-5'-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0^{2,6}.0^{12,14}]tetradecan]-8'-en-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](C1CCC2[C@@H]3C4OC4[C@@]4(CCC(=O)O4)[C@H](C)C3=CC[C@]12C)[C@H]1C[C@@]2(C)O[C@](OC2(C)C)(O1)C1=CC=CN=C1

InChI Identifier

InChI=1S/C33H43NO6/c1-18(24-16-31(6)29(3,4)39-33(37-24,40-31)20-8-7-15-34-17-20)22-9-10-23-26-21(11-13-30(22,23)5)19(2)32(28-27(26)36-28)14-12-25(35)38-32/h7-8,11,15,17-19,22-24,26-28H,9-10,12-14,16H2,1-6H3/t18-,19+,22?,23?,24+,26+,27?,28?,30+,31+,32+,33-/m0/s1

InChI Key

BJKGLGPBYJCOBX-PHHQMGFKSA-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
Petunia integrifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-dioxepanes. These are dioxepanes with the two ring oxygen atoms at position 1 and 3, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxepanes

Sub Class

1,3-dioxepanes

Direct Parent

1,3-dioxepanes

Alternative Parents

Substituents

1,3-dioxepane
Carboxylic acid orthoester
Oxepane
Ortho ester
Meta-dioxane
Gamma butyrolactone
Pyridine
Meta-dioxolane
Heteroaromatic compound
Oxolane
Carboxylic acid ester
Lactone
Orthocarboxylic acid derivative
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
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	4.94	ChemAxon
pKa (Strongest Basic)	4.23	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	79.41 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.14 m³·mol⁻¹	ChemAxon
Polarizability	59.19 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5144128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6712038

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one (NP0195397)

MOL for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D MOL for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D SDF for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D-SDF for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

PDB for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D PDB for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

SMILES for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

INCHI for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

Structure for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)

3D Structure for NP0195397 ((1's,2r,6'r,10'r)-6',10'-dimethyl-5'-[(1s)-1-[(1s,3r,5r)-5,6,6-trimethyl-1-(pyridin-3-yl)-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-13'-oxaspiro[oxolane-2,11'-tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecan]-8'-en-5-one)