NP-MRD: Showing NP-Card for 1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate (NP0304440)

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Record Information

Version

2.0

Created at

2022-09-10 19:32:23 UTC

Updated at

2022-09-10 19:32:23 UTC

NP-MRD ID

NP0304440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate

Description

8-Acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl 3-oxohexadecanoate belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. 1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate is found in Solidago canadensis. 8-Acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl 3-oxohexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523282D          

 49 53  0  0  0  0            999 V2000
   13.5749   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4341   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   25.0065   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8644   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   27.8644   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.2933   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7924   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2773   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7924   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.0940   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2433   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0473   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8543   -4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2838   -4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8965   -4.1538    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 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  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 25 47  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

125129  0  0  0  0  0  0  0  0999 V2000
   14.8101    0.9294    3.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1737    1.7086    2.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9718    0.9138    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3540    1.6870    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1125    0.9517   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444   -0.3660   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6311   -0.7285   -2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9806   -0.4271   -2.6516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098   -1.4785   -2.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -1.2405   -1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7532   -2.2308   -1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -1.6816   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465   -1.4668    0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -1.3679   -0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.8461    0.5072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7644    0.5500    0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072    0.7418   -0.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582   -0.3157   -0.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0342   -1.0900   -1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775   -1.3280    0.7585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3190   -0.9681    2.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -0.5114    2.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8752    0.7017    1.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0621    1.7748    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4518    0.2327   -0.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3777   -0.8140   -0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2419    2.7752    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1799   -3.0886   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7000   -1.1712    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0998   -1.0836    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
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 34101  1  6
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 39106  1  0
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 40108  1  0
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 42112  1  0
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 43114  1  0
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 46119  1  0
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 37104  1  0
 37105  1  0
 48120  1  0
 48121  1  0
 48122  1  0
 49123  1  0
 49124  1  0
 49125  1  0
M  END


  Mrv1533004231523282D          

 49 53  0  0  0  0            999 V2000
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   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7924   -5.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2773   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7924   -6.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0940   -7.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2433   -6.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0473   -4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4953   -4.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8543   -4.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2838   -4.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8965   -4.1538    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 23 25  1  0  0  0  0
 25 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  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 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
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 28 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 25 47  1  0  0  0  0
 20 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-33(47)31-39(48)49-38-25-27-43(6)36(41(38,3)4)24-28-45(8)37(43)22-21-35-40-34(32(2)46)23-26-42(40,5)29-30-44(35,45)7/h34-38,40H,9-31H2,1-8H3

> <INCHI_KEY>
VLLIRBTWMGPOAA-UHFFFAOYSA-N

> <FORMULA>
C45H76O4

> <MOLECULAR_WEIGHT>
681.099

> <EXACT_MASS>
680.574360927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.10574727655622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl 3-oxohexadecanoate

> <ALOGPS_LOGP>
9.12

> <JCHEM_LOGP>
12.583226011333334

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.42982921445221

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.455206681922284

> <JCHEM_PKA_STRONGEST_BASIC>
-6.830748811941874

> <JCHEM_POLAR_SURFACE_AREA>
60.440000000000005

> <JCHEM_REFRACTIVITY>
201.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl 3-oxohexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.009  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      37.343  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      38.677  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.010  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.344  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      42.678  -6.160   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      42.678  -7.700   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      45.345  -7.700   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      46.679  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.680  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.013  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.346  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      49.346 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.680 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.013 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.013 -11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.013  -8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.347  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.681  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      54.681 -10.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.015 -10.780   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.479 -10.304   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      58.384 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      57.479 -12.796   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      56.015 -12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      56.175 -13.852   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      54.681 -13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      53.347 -12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      53.347 -10.780   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      52.721 -12.187   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      57.955  -8.839   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      56.925  -7.695   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      59.461  -8.519   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      48.012  -7.700   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      47.196  -9.006   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      46.473  -7.754   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   47                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26   47                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   42                                             
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   34   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   28   33   43                                             
CONECT   43   42                                                            
CONECT   44   35   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   25   20   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
8-Acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl 3-oxohexadecanoic acid	Generator
8-Acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl 3-oxohexadecanoic acid	Generator

Chemical Formula

C₄₅H₇₆O₄

Average Mass

681.0990 Da

Monoisotopic Mass

680.57436 Da

IUPAC Name

8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl 3-oxohexadecanoate

Traditional Name

8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-yl 3-oxohexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(CCC4(C)CCC32C)C(C)=O)C1(C)C

InChI Identifier

InChI=1S/C45H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-33(47)31-39(48)49-38-25-27-43(6)36(41(38,3)4)24-28-45(8)37(43)22-21-35-40-34(32(2)46)23-26-42(40,5)29-30-44(35,45)7/h34-38,40H,9-31H2,1-8H3

InChI Key

VLLIRBTWMGPOAA-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
Solidago canadensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
11-noriridane monoterpenoid
Monoterpenoid
Beta-keto acid
Fatty acid ester
Fatty acyl
1,3-dicarbonyl compound
Keto acid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	9.12	ALOGPS
logP	12.58	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	60.44 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	201.51 m³·mol⁻¹	ChemAxon
Polarizability	86.11 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate (NP0304440)

MOL for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

3D MOL for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

3D SDF for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

3D-SDF for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

PDB for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

3D PDB for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

SMILES for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

INCHI for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

Structure for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)

3D Structure for NP0304440 (1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl 3-oxohexadecanoate)