NP-MRD: Showing NP-Card for (1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate (NP0175049)

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Record Information

Version

2.0

Created at

2022-09-03 12:25:26 UTC

Updated at

2022-09-03 12:25:26 UTC

NP-MRD ID

NP0175049

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032214252D          

 47 49  0  0  1  0            999 V2000
    0.2587   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 16 63  1  0
 16 64  1  0
 13 60  1  6
 14 61  1  0
  8 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
  7 55  1  1
  3 53  1  0
  3 54  1  0
  2 51  1  0
  2 52  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 45 99  1  0
 45100  1  0
 40 95  1  6
 43 96  1  0
 43 97  1  0
 43 98  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 31 84  1  1
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
M  END


  Mrv1652309032214252D          

 47 49  0  0  1  0            999 V2000
    0.2587   -7.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -6.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1829   -5.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -5.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -4.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6245   -4.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4529   -3.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0050   -3.1730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8254   -3.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3104   -2.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1610   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -2.4586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8474   -1.6740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6709   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9145   -0.1581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5275    0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    0.1548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1017    0.9783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    1.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    2.2563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.2470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2441    0.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.9406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673    0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -1.0609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3009   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5116   -1.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.0170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5735   -2.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8706   -0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9325   -1.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2145   -2.6301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9991   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -3.4506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0152   -3.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.6256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1586   -3.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -3.8631    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  8  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 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
 12 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175049

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OC1[C@H](C(C)C)[C@H]2[C@@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-11-14-25(39)45-31-28(19(4)5)29-23-17-20(6)30(42)32(44-22(8)38)33(46-26(40)15-12-2)35(23,9)18-24(43-21(7)37)36(29,10)34(31)47-27(41)16-13-3/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24-,28+,29+,30-,31?,32-,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
VPZWHHFNDPXINY-PXCCYIGASA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.833

> <EXACT_MASS>
664.382262623

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.73336864883478

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
5.124109698333333

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.515284385237333

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4482146098971906

> <JCHEM_POLAR_SURFACE_AREA>
151.73000000000002

> <JCHEM_REFRACTIVITY>
170.48820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       0.483 -13.647   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.803 -12.141   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.341 -11.111   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.021  -9.604   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.443  -9.128   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -1.166  -8.574   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.845  -7.067   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.876  -5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.407  -6.084   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.313  -4.838   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.034  -7.491   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.106  -4.589   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.582  -3.125   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.119  -3.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.006  -1.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.525  -2.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.574  -0.295   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.718   0.735   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.149   0.289   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.057   1.826   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.342   2.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.719   1.986   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.250   4.212   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.804  -0.461   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.456   0.425   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.853  -0.222   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.991  -1.756   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.112   0.664   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.974   2.198   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.577   2.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.551  -1.980   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.562  -0.916   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.955  -2.300   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.431  -3.765   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.937  -4.085   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.968  -2.941   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.492  -1.476   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.474  -3.261   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.400  -4.910   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.865  -5.385   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.561  -6.441   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.895  -7.211   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.229  -6.441   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.229  -4.901   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.562  -7.211   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.896  -6.441   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.230  -7.211   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   41                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   39                                                  
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   24   13   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   12   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    7   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8330 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC(=O)OC1[C@H](C(C)C)[C@H]2[C@@H]3C=C(C)[C@H](O)[C@H](OC(C)=O)[C@@H](OC(=O)CCC)[C@]3(C)C[C@H](OC(C)=O)[C@]2(C)[C@H]1OC(=O)CCC

InChI Identifier

InChI=1S/C36H56O11/c1-11-14-25(39)45-31-28(19(4)5)29-23-17-20(6)30(42)32(44-22(8)38)33(46-26(40)15-12-2)35(23,9)18-24(43-21(7)37)36(29,10)34(31)47-27(41)16-13-3/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24-,28+,29+,30-,31?,32-,33+,34-,35+,36-/m0/s1

InChI Key

VPZWHHFNDPXINY-PXCCYIGASA-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

Classification

Not classified

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	4.69	ALOGPS
logS	-5.2	ALOGPS

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate (NP0175049)

MOL for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

3D MOL for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

3D SDF for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

3D-SDF for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

PDB for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

3D PDB for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

SMILES for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

INCHI for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

Structure for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)

3D Structure for NP0175049 ((1r,3r,3ar,4s,5ar,6s,7s,8s,10as,10br)-4,7-bis(acetyloxy)-2,6-bis(butanoyloxy)-8-hydroxy-1-isopropyl-3a,5a,9-trimethyl-1h,2h,3h,4h,5h,6h,7h,8h,10ah,10bh-cyclohepta[e]inden-3-yl butanoate)