NP-MRD: Showing NP-Card for butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate (NP0243889)

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Record Information

Version

2.0

Created at

2022-09-07 04:32:46 UTC

Updated at

2022-09-07 04:32:46 UTC

NP-MRD ID

NP0243889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate

Description

Butyl 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on butyl 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206322D          

 45 48  0  0  0  0            999 V2000
   -2.2834   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -9.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890  -11.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -9.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -9.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -9.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621  -11.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690  -11.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046  -12.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815  -10.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665  -11.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1713   -8.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1382  -10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405  -11.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856  -11.8147    0.0000 O   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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 23 33  1  0  0  0  0
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 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
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 32 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
 35 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  1
 38 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  6
 43 96  1  0
 43 97  1  0
 44 98  1  1
 45 99  1  0
M  END


  Mrv1652309072206322D          

 45 48  0  0  0  0            999 V2000
   -2.2834   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5689  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -9.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890  -11.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -9.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -9.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -9.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614   -9.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758  -10.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621  -11.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4690  -11.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046  -12.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815  -10.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3665  -11.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6885  -10.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434   -9.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3914   -9.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -8.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5844   -9.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0324   -8.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -7.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0943   -7.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7353   -7.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3295   -9.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164   -9.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504   -9.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1984   -8.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0054   -8.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8123   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3644   -9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713   -8.9462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   -9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9264  -10.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382  -10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3025  -10.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475  -10.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2405  -11.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9856  -11.8147    0.0000 O   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
  8  9  1  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 16 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-10-11-14-44-32(43)20(3)16-22(38)15-19(2)23-17-27(41)36(9)28-24(39)18-25-33(5,6)26(40)12-13-34(25,7)29(28)30(42)31(35(23,36)8)45-21(4)37/h19-20,23-26,31,39-40H,10-18H2,1-9H3

> <INCHI_KEY>
RTEHLCKIRCYCAH-UHFFFAOYSA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.819

> <EXACT_MASS>
630.376783319

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.95803934683343

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

> <JCHEM_LOGP>
4.499141924666664

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.621863719371976

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.506370663744274

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8070045371851563

> <JCHEM_POLAR_SURFACE_AREA>
144.27

> <JCHEM_REFRACTIVITY>
168.06170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
butyl 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

> <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      -4.262 -18.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.929 -19.247   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.595 -18.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.261 -19.247   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.072 -18.477   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.406 -19.247   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.406 -20.787   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.740 -18.477   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.740 -16.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.073 -19.247   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.407 -18.477   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.407 -16.937   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.741 -19.247   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.075 -18.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.075 -16.937   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.408 -19.247   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.569 -20.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.076 -21.099   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.702 -22.506   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      12.846 -19.765   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.751 -21.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.352 -19.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.828 -17.980   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.797 -16.836   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.273 -15.371   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.291 -17.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.260 -16.012   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.736 -14.547   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.243 -14.227   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.706 -13.403   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.815 -18.621   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.671 -17.590   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.334 -17.660   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.304 -16.516   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.810 -16.196   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.316 -15.875   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.347 -17.020   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.853 -16.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.871 -18.484   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.396 -18.699   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.925 -20.023   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.365 -18.805   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.889 -20.269   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.382 -20.589   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.906 -22.054   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   31                                             
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   16   20   32                                             
CONECT   32   31                                                            
CONECT   33   23   34   35   42                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   33   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   22   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Value	Source
Butyl 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid	Generator

Chemical Formula

C₃₆H₅₄O₉

Average Mass

630.8190 Da

Monoisotopic Mass

630.37678 Da

IUPAC Name

butyl 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

Traditional Name

butyl 6-[16-(acetyloxy)-5,9-dihydroxy-2,6,6,11,15-pentamethyl-12,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)C(C)CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(OC(C)=O)C12C)C1(C)CCC(O)C(C)(C)C1CC3O

InChI Identifier

InChI=1S/C36H54O9/c1-10-11-14-44-32(43)20(3)16-22(38)15-19(2)23-17-27(41)36(9)28-24(39)18-25-33(5,6)26(40)12-13-34(25,7)29(28)30(42)31(35(23,36)8)45-21(4)37/h19-20,23-26,31,39-40H,10-18H2,1-9H3

InChI Key

RTEHLCKIRCYCAH-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
7-hydroxysteroid
Oxosteroid
15-oxosteroid
11-oxosteroid
Hydroxysteroid
3-hydroxysteroid
Steroid
Gamma-keto acid
Cyclohexenone
Alpha-acyloxy ketone
Keto acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
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
logP	4.5	ChemAxon
pKa (Strongest Acidic)	14.51	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.27 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.06 m³·mol⁻¹	ChemAxon
Polarizability	69.96 Å³	ChemAxon
Number of Rings	4	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

163091824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate (NP0243889)

MOL for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D MOL for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D SDF for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D-SDF for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

PDB for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D PDB for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

SMILES for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

INCHI for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

Structure for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)

3D Structure for NP0243889 (butyl 6-[11-(acetyloxy)-4,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,10-dioxo-1h,2h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoate)