NP-MRD: Showing NP-Card for (1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate (NP0240226)

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Record Information

Version

2.0

Created at

2022-09-06 23:59:42 UTC

Updated at

2022-09-06 23:59:42 UTC

NP-MRD ID

NP0240226

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate

Description

Gagunin G belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on gagunin G.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201592D          

 41 43  0  0  1  0            999 V2000
   -0.4111   -6.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947   -5.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0101   -4.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735   -4.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618   -3.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -3.4874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -2.6830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6689   -1.3176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4369   -1.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0506    1.3193    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  6  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072201592D          

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   -0.4209   -0.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074    0.5310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0506    1.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161    0.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -0.0302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1802    0.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505   -0.8529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0650   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -0.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7242   -1.6356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5459   -1.5616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9690   -0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8701   -2.3202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6745   -2.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -3.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -3.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219   -3.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -2.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -2.4399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4421   -3.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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  6  0  0  0
  7  8  1  0  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  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  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  6  0  0  0
 20 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  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  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
  7 40  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0240226

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)O[C@H]1C[C@]2(C)[C@H](C=C(C)[C@H](OC(C)=O)[C@H](O)[C@H]2OC(=O)CCC)[C@H]2[C@@H](C(C)C)[C@H](C[C@@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O9/c1-10-12-24(35)40-23-16-31(8)21(27-26(17(3)4)22(38-19(6)33)15-32(23,27)9)14-18(5)29(39-20(7)34)28(37)30(31)41-25(36)13-11-2/h14,17,21-23,26-30,37H,10-13,15-16H2,1-9H3/t21-,22+,23+,26+,27+,28+,29+,30-,31-,32+/m1/s1

> <INCHI_KEY>
BNFUNWYCZCZCDU-AQEUHLRASA-N

> <FORMULA>
C32H50O9

> <MOLECULAR_WEIGHT>
578.743

> <EXACT_MASS>
578.34548319

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0376375520534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-3a,5a,9-trimethyl-1-(propan-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-4-yl butanoate

> <JCHEM_LOGP>
4.456875923

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.083064004453359

> <JCHEM_PKA_STRONGEST_BASIC>
-3.637267804452101

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
150.9013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1H,2H,3H,4H,5H,6H,7H,8H,10aH,10bH-cyclohepta[e]inden-4-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.767 -11.607   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.110 -10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.019  -9.059   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.324  -7.557   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.795  -7.103   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.805  -6.510   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.462  -5.008   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.591  -3.961   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.249  -2.460   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.682  -3.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.223  -2.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.786  -0.572   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.016   0.762   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.883   2.034   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.507   0.991   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.961   2.463   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.463   2.805   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.916   4.277   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.510   1.677   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.636  -0.056   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.070   0.506   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.521  -1.592   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.855  -2.362   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.188  -1.592   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.188  -0.052   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.522  -2.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.856  -1.592   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.189  -2.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.352  -3.053   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.886  -2.915   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.676  -1.593   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.215  -1.616   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.926  -0.248   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.491  -4.331   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.992  -4.674   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.446  -6.145   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.399  -7.274   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.948  -6.488   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.331  -5.344   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.009  -4.554   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.825  -6.083   0.000  0.00  0.00           C+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   40                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11   22                                             
CONECT   10    9                                                            
CONECT   11    9   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20    9   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   11   30   40                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39    7   29   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₅₀O₉

Average Mass

578.7430 Da

Monoisotopic Mass

578.34548 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)O[C@H]1C[C@]2(C)[C@H](C=C(C)[C@H](OC(C)=O)[C@H](O)[C@H]2OC(=O)CCC)[C@H]2[C@@H](C(C)C)[C@H](C[C@@]12C)OC(C)=O

InChI Identifier

InChI=1S/C32H50O9/c1-10-12-24(35)40-23-16-31(8)21(27-26(17(3)4)22(38-19(6)33)15-32(23,27)9)14-18(5)29(39-20(7)34)28(37)30(31)41-25(36)13-11-2/h14,17,21-23,26-30,37H,10-13,15-16H2,1-9H3/t21-,22+,23+,26+,27+,28+,29+,30-,31-,32+/m1/s1

InChI Key

BNFUNWYCZCZCDU-AQEUHLRASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

C00039234

Chemspider ID

9094165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10918913

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,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate (NP0240226)

MOL for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

3D MOL for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

3D SDF for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

3D-SDF for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

PDB for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

3D PDB for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

SMILES for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

INCHI for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

Structure for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)

3D Structure for NP0240226 ((1r,2s,3ar,4s,5ar,6s,7s,8s,10ar,10bs)-2,8-bis(acetyloxy)-6-(butanoyloxy)-7-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-4-yl butanoate)