NP-MRD: Showing NP-Card for 3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate (NP0196950)

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Record Information

Version

2.0

Created at

2022-09-04 15:07:47 UTC

Updated at

2022-09-04 15:07:47 UTC

NP-MRD ID

NP0196950

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate

Description

3A,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. 3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate is found in Euphorbia helioscopia. 3A,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171506152D          

 39 41  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -1.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -4.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END


  Mrv1533004171506152D          

 39 41  0  0  0  0            999 V2000
   -0.7074   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -1.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4651   -0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -1.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105   -1.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -0.8384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7611   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443    0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012    0.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768   -0.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -1.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4345   -1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760   -3.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -4.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598   -2.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7930   -3.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2096   -2.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -3.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7848   -4.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1932   -5.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -5.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0264   -3.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -1.9354    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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0196950

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3

> <INCHI_KEY>
OQLAYVOSMBSWSF-UHFFFAOYSA-N

> <FORMULA>
C31H40O8

> <MOLECULAR_WEIGHT>
540.653

> <EXACT_MASS>
540.272318248

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.23282916784433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
4.7042795613333315

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.742284139123726

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.440532173201298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0427207238640896

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
146.30709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,4H,5H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.320  -3.036   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.188  -3.348   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.326  -2.311   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.664  -3.073   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.336  -1.569   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.868  -1.101   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.270  -2.138   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.539   0.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.126  -2.589   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.976  -1.565   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.287  -0.057   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.749   0.427   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.137   0.967   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.438  -1.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.109   0.424   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.900  -0.597   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.050  -1.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.738  -3.129   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.946  -2.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.278  -3.174   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.889  -4.152   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.351  -3.668   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.577  -5.661   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.115  -6.145   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.804  -7.653   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.965  -5.121   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.503  -5.605   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.353  -4.581   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.822  -4.751   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.060  -6.089   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.480  -6.098   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.258  -4.769   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.243  -7.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.465  -8.765   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.227 -10.103   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.767 -10.112   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.545  -8.783   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.783  -7.445   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.276  -3.613   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9   28                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27    4   29                                                  
CONECT   29   28    2   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   26                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Value	Source
3a,4-Bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,3ah,4H,5H,8H,9H,10H,11H,13ah-cyclopenta[12]annulen-1-yl benzoic acid	Generator

Chemical Formula

C₃₁H₄₀O₈

Average Mass

540.6530 Da

Monoisotopic Mass

540.27232 Da

IUPAC Name

3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,3aH,4H,5H,8H,9H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

Traditional Name

3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1H,2H,3H,4H,5H,10H,11H,13aH-cyclopenta[12]annulen-1-yl benzoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C31H40O8/c1-18-13-14-30(6,7)26(35)16-25(34)19(2)15-24-27(38-29(36)23-11-9-8-10-12-23)20(3)17-31(24,39-22(5)33)28(18)37-21(4)32/h8-15,18,20,24-25,27-28,34H,16-17H2,1-7H3

InChI Key

OQLAYVOSMBSWSF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia helioscopia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	3.32	ALOGPS
logP	4.7	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.31 m³·mol⁻¹	ChemAxon
Polarizability	57.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

73200418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate (NP0196950)

MOL for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D MOL for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D SDF for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D-SDF for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

PDB for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D PDB for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

SMILES for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

INCHI for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

Structure for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)

3D Structure for NP0196950 (3a,4-bis(acetyloxy)-11-hydroxy-2,5,8,8,12-pentamethyl-9-oxo-1h,2h,3h,4h,5h,10h,11h,13ah-cyclopenta[12]annulen-1-yl benzoate)