NP-MRD: Showing NP-Card for (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate (NP0325488)

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Record Information

Version

2.0

Created at

2022-09-12 06:16:42 UTC

Updated at

2022-09-12 06:16:42 UTC

NP-MRD ID

NP0325488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate

Description

SCHEMBL3487732 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. (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate is found in Solidago canadensis. Based on a literature review very few articles have been published on SCHEMBL3487732.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208162D          

 52 56  0  0  1  0            999 V2000
   14.2894   -4.1250    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
   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  2  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  1  0  0  0  0  0  0  0  0  0
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   27.1499   -4.1250    0.0000 C   0  0  1  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  1  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  2  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  2  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  2  0  0  0  0  0  0  0  0  0
   30.0078   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.7924   -5.5201    0.0000 C   0  0  2  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8543   -4.5639    0.0000 O   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  1  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  1  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
   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
   22.8631   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341   -4.1250    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  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  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  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  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 32 44  1  0  0  0  0
 27 44  1  0  0  0  0
 44 45  1  6  0  0  0
 24 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 14 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
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   10.8695   -0.3106   -3.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6732   -3.4545   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8591    0.5175    2.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.0500    3.6209 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4645    0.7628    3.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    1.3751    1.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    2.0732    1.2223 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324    1.1539    1.4258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812    1.6776    0.2074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0354    0.6613   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -0.1919   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.5386    0.4142 C   0  0  1  0  0  0  0  0  0  0  0  0
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 51132  1  0
M  END


  Mrv1652309122208162D          

 52 56  0  0  1  0            999 V2000
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   21.4341   -4.1250    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  1  0  0  0
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 27 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
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 35 37  2  0  0  0  0
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 32 44  1  0  0  0  0
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 24 46  1  0  0  0  0
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 14 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0325488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=O)C1(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-35(51-34(3)49)32-41(50)52-40-26-28-45(7)38(43(40,4)5)25-29-47(9)39(45)23-22-37-42-36(33(2)48)24-27-44(42,6)30-31-46(37,47)8/h35-40,42H,10-32H2,1-9H3/t35-,36+,37-,38+,39-,40+,42-,44-,45+,46-,47-/m1/s1

> <INCHI_KEY>
QOUAAFGNWCICTB-RXGPGQTPSA-N

> <FORMULA>
C47H80O5

> <MOLECULAR_WEIGHT>
725.152

> <EXACT_MASS>
724.600575676

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
90.66227926744912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9S,10R,13R,14R,17S,19R)-8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (3R)-3-(acetyloxy)hexadecanoate

> <JCHEM_LOGP>
12.460823716

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.42983764188122

> <JCHEM_PKA_STRONGEST_BASIC>
-6.641396625251422

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
211.482

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9S,10R,13R,14R,17S,19R)-8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (3R)-3-(acetyloxy)hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      26.674  -7.700   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  C   UNK     0      44.011  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.345  -6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      45.345  -7.700   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      46.679  -5.390   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      48.012  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.346  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.680  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.680  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.013  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.346  -8.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.346 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      50.680 -10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      52.013 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      52.013 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      52.013  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      53.347  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.681  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.681 -10.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.015 -10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      57.479 -10.304   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.955  -8.839   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      56.925  -7.695   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      59.461  -8.519   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      58.384 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      57.479 -12.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.015 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.175 -13.852   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      54.681 -13.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      53.347 -12.320   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.347 -10.780   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.721 -12.187   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      48.012  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      47.196  -9.006   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.473  -7.754   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      42.678  -7.700   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      41.344  -8.470   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      41.344 -10.010   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      40.010  -7.700   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                                                       
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   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25   46                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   44                                             
CONECT   28   27                                                            
CONECT   29   27   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34   40                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   33   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   32   27   45                                             
CONECT   45   44                                                            
CONECT   46   24   19   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   14   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₈₀O₅

Average Mass

725.1520 Da

Monoisotopic Mass

724.60058 Da

IUPAC Name

(1R,2R,5R,8R,9S,10R,13R,14R,17S,19R)-8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (3R)-3-(acetyloxy)hexadecanoate

Traditional Name

(1R,2R,5R,8R,9S,10R,13R,14R,17S,19R)-8-acetyl-1,2,5,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (3R)-3-(acetyloxy)hexadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@H](CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)CC[C@@]32C)C(C)=O)C1(C)C)OC(C)=O

InChI Identifier

InChI=1S/C47H80O5/c1-10-11-12-13-14-15-16-17-18-19-20-21-35(51-34(3)49)32-41(50)52-40-26-28-45(7)38(43(40,4)5)25-29-47(9)39(45)23-22-37-42-36(33(2)48)24-27-44(42,6)30-31-46(37,47)8/h35-40,42H,10-32H2,1-9H3/t35-,36+,37-,38+,39-,40+,42-,44-,45+,46-,47-/m1/s1

InChI Key

QOUAAFGNWCICTB-RXGPGQTPSA-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
Fatty alcohol ester
11-noriridane monoterpenoid
Monoterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen 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	12.46	ChemAxon
pKa (Strongest Acidic)	19.43	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	211.48 m³·mol⁻¹	ChemAxon
Polarizability	90.66 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

68661906

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate (NP0325488)

MOL for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

3D MOL for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

3D SDF for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

3D-SDF for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

PDB for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

3D PDB for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

SMILES for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

INCHI for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

Structure for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)

3D Structure for NP0325488 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13bs)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-(acetyloxy)hexadecanoate)