NP-MRD: Showing NP-Card for 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate (NP0243933)

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Record Information

Version

1.0

Created at

2022-09-07 04:35:57 UTC

Updated at

2022-09-07 04:35:58 UTC

NP-MRD ID

NP0243933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate

Description

4,5,8,9A-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate is found in Euphorbia paralias. 4,5,8,9A-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511272D          

 47 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004261511272D          

 47 51  0  0  0  0            999 V2000
   -0.1439   -0.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189    0.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6327   -0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8268    2.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000    2.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5752    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    1.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    0.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9616    0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9141    0.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    2.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128   -0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -0.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3820   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463    0.4159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333   -1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -2.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -2.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3288   -1.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600   -3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655   -2.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -3.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523   -2.0349    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  1  0  0  0  0
  5  6  2  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 13 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C3(C)CC4(OC(C)=O)C(CC(C)(C)C4=O)C3(C)C(OC(C)=O)C2(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3

> <INCHI_KEY>
SJGCQOVOMXNEOA-UHFFFAOYSA-N

> <FORMULA>
C35H44O12

> <MOLECULAR_WEIGHT>
656.725

> <EXACT_MASS>
656.283276857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63454810331405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4028043573333315

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.503451983132106

> <JCHEM_PKA_STRONGEST_BASIC>
-3.890790102578017

> <JCHEM_POLAR_SURFACE_AREA>
168.79999999999998

> <JCHEM_REFRACTIVITY>
161.16430000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3H-cyclopenta[a]s-indacen-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      -0.269  -1.839   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.244  -1.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.898  -0.155   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.155   1.194   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.384   1.224   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.181  -0.093   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.127   2.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   2.604   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.410   3.953   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.613   5.271   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.074   5.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.331   3.891   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.426  -0.347   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.591   0.660   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.302   2.173   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.847   2.678   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.682   1.671   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.557   4.190   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.046   0.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.916   1.689   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.395   0.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.518  -0.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.173   1.239   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.293   2.502   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.759   2.372   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.948   3.896   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.864  -1.549   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.987  -2.603   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.336  -1.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.810  -1.413   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.934  -3.279   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.046  -0.347   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.100   0.776   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.336  -1.358   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.782  -2.832   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.171  -2.365   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.461  -3.877   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.916  -4.383   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.080  -3.375   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.205  -5.895   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.716  -1.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.846  -3.394   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.367  -2.603   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.176  -4.131   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.756  -4.729   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.565  -6.257   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.471  -3.799   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14   41                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21   34                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27   32                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   22   33                                                  
CONECT   33   32                                                            
CONECT   34   27   19   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   13   42   43                                             
CONECT   42   41                                                            
CONECT   43   41    2   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
4,5,8,9a-Tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]S-indacen-7-yl benzoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₂

Average Mass

656.7250 Da

Monoisotopic Mass

656.28328 Da

IUPAC Name

4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl benzoate

Traditional Name

4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3H-cyclopenta[a]s-indacen-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1C(OC(=O)C2=CC=CC=C2)C2C(OC(C)=O)C3(C)CC4(OC(C)=O)C(CC(C)(C)C4=O)C3(C)C(OC(C)=O)C2(O)C1OC(C)=O

InChI Identifier

InChI=1S/C35H44O12/c1-17-25(46-28(40)22-13-11-10-12-14-22)24-27(44-19(3)37)32(8)16-34(47-21(5)39)23(15-31(6,7)29(34)41)33(32,9)30(45-20(4)38)35(24,42)26(17)43-18(2)36/h10-14,17,23-27,30,42H,15-16H2,1-9H3

InChI Key

SJGCQOVOMXNEOA-UHFFFAOYSA-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
Euphorbia paralias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Alpha-acyloxy ketone
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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
logP	3.51	ALOGPS
logP	3.4	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.5	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	168.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.16 m³·mol⁻¹	ChemAxon
Polarizability	67.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

78381339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate (NP0243933)

MOL for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

3D MOL for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

3D SDF for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

3D-SDF for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

PDB for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

3D PDB for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

SMILES for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

INCHI for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

Structure for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)

3D Structure for NP0243933 (4,5,8,9a-tetrakis(acetyloxy)-4a-hydroxy-2,2,3b,6,8a-pentamethyl-1-oxo-octahydro-3h-cyclopenta[a]s-indacen-7-yl benzoate)