NP-MRD: Showing NP-Card for methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate (NP0285806)

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Record Information

Version

2.0

Created at

2022-09-09 14:08:16 UTC

Updated at

2022-09-09 14:08:16 UTC

NP-MRD ID

NP0285806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate

Description

Terretonin I belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate is found in Aspergillus ustus. Based on a literature review very few articles have been published on Terretonin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216082D          

 36 39  0  0  1  0            999 V2000
    1.5246    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4731   -0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8165    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3218    1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9845    1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  1  0  0  0
  5 14  1  0  0  0  0
 14 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
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 27 29  1  6  0  0  0
 29 30  2  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
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   -1.8073    0.5484   -0.7732 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2726    0.1194   -2.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4334    2.0443   -2.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    0.7496   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    1.4574    0.4976 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3350    0.0710    3.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8354   -1.7189   -1.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
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 32 31  1  0
 31 29  1  0
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  1 37  1  0
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 36 70  1  0
 36 71  1  0
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M  END


  Mrv1652309092216082D          

 36 39  0  0  1  0            999 V2000
    1.5246    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
  2 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0285806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(C)OC(=O)[C@H]2[C@@]3(C)CC(OC(C)=O)[C@@H]4C(C)(C)C(=O)C=CC4(C)C3CC(=C)[C@@]2(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)19(25)16(35-15(2)29)13-26(17,6)20-21(31)36-28(8,23(33)34-9)22(32)27(14,20)7/h10-11,16-17,19-20H,1,12-13H2,2-9H3/t16?,17?,19-,20+,25?,26+,27-,28+/m1/s1

> <INCHI_KEY>
ZZTQFSICBOMZNO-MAYYOOSHSA-N

> <FORMULA>
C28H36O8

> <MOLECULAR_WEIGHT>
500.588

> <EXACT_MASS>
500.241018119

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.00293746886308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,2S,5S,7S,16S)-17-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-12-ene-5-carboxylate

> <JCHEM_LOGP>
4.0070756166666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0624442106266585

> <JCHEM_POLAR_SURFACE_AREA>
113.04000000000002

> <JCHEM_REFRACTIVITY>
129.6349

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2S,5S,7S,16S)-17-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-12-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       2.846   4.553   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.375   2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.415   0.188   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.346  -2.124   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.216  -1.476   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.879  -3.013   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.399  -2.140   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.895  -4.760   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.350  -0.976   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       0.326  -0.394   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.524   0.312   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.150   2.256   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.671   2.012   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -0.601   3.695   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.572   4.890   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.838   3.389   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11    5   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21                                                       
CONECT   21   20    4   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   33                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   27   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    2   23   36                                             
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₆O₈

Average Mass

500.5880 Da

Monoisotopic Mass

500.24102 Da

IUPAC Name

methyl (1S,2S,5S,7S,16S)-17-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-12-ene-5-carboxylate

Traditional Name

methyl (1S,2S,5S,7S,16S)-17-(acetyloxy)-1,5,7,11,15,15-hexamethyl-8-methylidene-3,6,14-trioxo-4-oxatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadec-12-ene-5-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(C)OC(=O)[C@H]2[C@@]3(C)CC(OC(C)=O)[C@@H]4C(C)(C)C(=O)C=CC4(C)C3CC(=C)[C@@]2(C)C1=O

InChI Identifier

InChI=1S/C28H36O8/c1-14-12-17-25(5)11-10-18(30)24(3,4)19(25)16(35-15(2)29)13-26(17,6)20-21(31)36-28(8,23(33)34-9)22(32)27(14,20)7/h10-11,16-17,19-20H,1,12-13H2,2-9H3/t16?,17?,19-,20+,25?,26+,27-,28+/m1/s1

InChI Key

ZZTQFSICBOMZNO-MAYYOOSHSA-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
Aspergillus ustus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

18-oxosteroid
Oxosteroid
17-oxosteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Cyclohexenone
Alpha-acyloxy ketone
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Methyl ester
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	4.01	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	113.04 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	129.63 m³·mol⁻¹	ChemAxon
Polarizability	52 Å³	ChemAxon
Number of Rings	4	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

78445751

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585925

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate (NP0285806)

MOL for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

3D MOL for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

3D SDF for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

3D-SDF for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

PDB for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

3D PDB for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

SMILES for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

INCHI for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

Structure for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)

3D Structure for NP0285806 (methyl (2s,4as,4bs,6as,12as)-6-(acetyloxy)-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4ah,5h,6h,6ah,10bh,11h-phenanthro[1,2-c]pyran-2-carboxylate)