NP-MRD: Showing NP-Card for 4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate (NP0258316)

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Record Information

Version

2.0

Created at

2022-09-07 23:42:39 UTC

Updated at

2022-09-07 23:42:39 UTC

NP-MRD ID

NP0258316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate

Description

4,6,8A,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate is found in Euphorbia peplus. 4,6,8A,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241503412D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004241503412D          

 47 51  0  0  0  0            999 V2000
    5.8887    0.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    0.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    1.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -0.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7432   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3887   -1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6239   -2.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2092   -3.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -3.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740   -2.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082   -0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -1.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -2.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -0.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973   -0.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -1.0403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -1.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325   -2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765   -0.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0386   -1.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    1.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0524    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8013    1.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2472    3.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999    2.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7931    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5929    2.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181    2.6690    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 33 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>
NP0258316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2(O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C1(C)CC3(OC(C)=O)C(CC(C)(CC3O)OC(C)=O)C1(C)C2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O12/c1-18-14-34(42)26(27(18)45-29(41)23-12-10-9-11-13-23)28(43-19(2)36)32(7)17-35(47-22(5)39)24(33(32,8)30(34)44-20(3)37)15-31(6,16-25(35)40)46-21(4)38/h9-13,18,24-28,30,40,42H,14-17H2,1-8H3

> <INCHI_KEY>
IJIJAFBMVYTMPE-UHFFFAOYSA-N

> <FORMULA>
C35H46O12

> <MOLECULAR_WEIGHT>
658.741

> <EXACT_MASS>
658.298926921

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.48426384306536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.039255751666668

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.996463318084562

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.279925792817043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294771533134174

> <JCHEM_POLAR_SURFACE_AREA>
171.96

> <JCHEM_REFRACTIVITY>
162.51350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1H-cyclopenta[b]fluoren-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.992   1.354   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.485   1.038   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.344   2.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.008   1.307   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.851   2.839   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.323  -0.201   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.854  -0.367   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.620  -1.703   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.160  -1.708   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.934  -0.376   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      11.926  -3.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.466  -3.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.231  -4.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.457  -5.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.917  -5.711   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.151  -4.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.175  -1.228   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.491  -2.735   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.954  -3.215   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.102  -2.189   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.269  -4.723   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.712  -0.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.868  -2.279   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.376  -1.513   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.235  -0.479   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.754  -1.942   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.781  -3.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.289  -2.774   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.301  -4.553   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.703  -0.635   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.072  -2.040   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.198   0.614   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.432   2.019   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.545   3.555   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.965   2.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.866   0.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.397   0.760   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.926   2.226   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.544   1.787   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.229   3.294   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.377   4.321   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.061   5.829   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.840   3.841   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.061   2.396   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.480   3.878   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.973   4.255   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.407   4.982   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   39                                             
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    6   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24   37                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   30   36                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35   44                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   25   37                                                  
CONECT   37   36   22   38   39                                             
CONECT   38   37                                                            
CONECT   39   37    4   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   33   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
4,6,8a,10-Tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₂

Average Mass

658.7410 Da

Monoisotopic Mass

658.29893 Da

IUPAC Name

4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-hexadecahydrocyclopenta[b]fluoren-1-yl benzoate

Traditional Name

4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1H-cyclopenta[b]fluoren-1-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1CC2(O)C(C1OC(=O)C1=CC=CC=C1)C(OC(C)=O)C1(C)CC3(OC(C)=O)C(CC(C)(CC3O)OC(C)=O)C1(C)C2OC(C)=O

InChI Identifier

InChI=1S/C35H46O12/c1-18-14-34(42)26(27(18)45-29(41)23-12-10-9-11-13-23)28(43-19(2)36)32(7)17-35(47-22(5)39)24(33(32,8)30(34)44-20(3)37)15-31(6,16-25(35)40)46-21(4)38/h9-13,18,24-28,30,40,42H,14-17H2,1-8H3

InChI Key

IJIJAFBMVYTMPE-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 Euphorbia peplus	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
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	3.19	ALOGPS
logP	2.04	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	171.96 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.51 m³·mol⁻¹	ChemAxon
Polarizability	68.48 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

73005827

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate (NP0258316)

MOL for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

3D MOL for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

3D SDF for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

3D-SDF for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

PDB for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

3D PDB for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

SMILES for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

INCHI for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

Structure for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)

3D Structure for NP0258316 (4,6,8a,10-tetrakis(acetyloxy)-3a,8-dihydroxy-2,4a,6,9a-tetramethyl-decahydro-1h-cyclopenta[b]fluoren-1-yl benzoate)