NP-MRD: Showing NP-Card for 5,16-pregnadien-3beta-ol-20-one acetate (NP0008516)

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Record Information

Version

2.0

Created at

2020-12-09 06:05:13 UTC

Updated at

2021-07-15 17:00:39 UTC

NP-MRD ID

NP0008516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,16-pregnadien-3beta-ol-20-one acetate

Provided By

NPAtlas

Description

5,16-pregnadien-3beta-ol-20-one acetate is found in Sphaceloma. 5,16-pregnadien-3beta-ol-20-one acetate was first documented in 2009 (PMID: 19543932). Based on a literature review very few articles have been published on 16-Dehydropregnenolone acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106103D          

 58 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106103D          

 58 61  0  0  0  0            999 V2000
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    3.9126    2.5331   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    2.5877   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    1.7935   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.6349   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.6562   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.8884   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5939    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.6707    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.1131    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -1.4484   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.3128    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -2.0694    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -2.2759    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -1.1638    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8834    1.5462    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0034   -0.1087    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657    1.3385   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.0603   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.4208   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.3239   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    2.0331   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.0713    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    0.5666   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.2259   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    1.3858    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    1.7977    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    0.1546    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26  5  1  0  0  0  0
 25  8  1  0  0  0  0
 25 13  1  0  0  0  0
 21 14  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  1  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  6  0  0  0
 14 42  1  1  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  1  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(C(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])[C@@]([H])(C([H])([H])C([H])=C4C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@]34C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1

> <INCHI_KEY>
MZWRIOUCMXPLKV-RFOVXIPZSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.055153452354176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl acetate

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
3.8728715636666657

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.657376294874368

> <JCHEM_PKA_STRONGEST_BASIC>
-4.916173197586016

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
103.7841

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
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   -2.7024   -0.7226   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    1.5311   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    1.2972   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    0.6989    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2058    0.7657    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -2.3572   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -2.4615    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884   -1.7975   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9126    2.5331   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0829   -2.1131    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0034   -0.1087    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657    1.3385   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.0603   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.4208   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.3239   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3339    2.2259   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0244    1.7977    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    0.1546    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
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 16 17  2  0
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 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26  5  1  0
 25  8  1  0
 25 13  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  6
 14 42  1  1
 15 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
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 22 50  1  0
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 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       6.611  -1.847  -0.065  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.051  -0.504   0.243  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.732   0.460   0.649  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.688  -0.320   0.065  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.108   0.955   0.349  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.475   1.507  -0.883  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.991   1.688  -0.791  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.326   0.463  -0.164  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.565  -0.746  -1.033  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.878   0.230   1.191  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.183  -0.438   2.074  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.168  -1.004   1.829  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.759  -0.629   0.500  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.201  -0.397   0.665  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.085  -1.593   0.879  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.418  -0.892   0.724  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.288   0.126  -0.107  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.363   1.055  -0.513  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.742   0.924  -0.003  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.126   1.991  -1.313  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.890   0.161  -0.564  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.702  -0.723  -1.773  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.306   1.531  -0.765  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.832   1.297  -1.129  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.152   0.699   0.048  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.206   0.766   1.520  0.00  0.00           C+0
HETATM   27  H   UNK     0       6.067  -2.357  -0.887  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.464  -2.462   0.867  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.688  -1.798  -0.337  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.928   1.652   0.699  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.776   0.921  -1.785  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.913   2.533  -1.085  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.776   2.588  -0.206  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.605   1.794  -1.827  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.599  -1.635  -0.374  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.509  -0.656  -1.569  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.703  -0.888  -1.740  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.605  -0.594   3.049  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.809  -0.671   2.676  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.083  -2.113   1.938  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.508  -1.448  -0.202  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.372   0.313   1.492  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.985  -2.069   1.852  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.993  -2.276   0.011  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.352  -1.164   1.211  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.883   1.546   0.929  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.003  -0.109   0.304  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.466   1.339  -0.740  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.654  -0.060  -2.678  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.871  -1.421  -1.711  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.629  -1.324  -1.909  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.816   2.033  -1.601  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.314   2.071   0.183  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.847   0.567  -1.972  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.334   2.226  -1.392  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.240   1.386   0.930  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.024   1.798   1.947  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.721   0.155   2.295  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   26   30                                             
CONECT    6    5    7   31   32                                             
CONECT    7    6    8   33   34                                             
CONECT    8    7    9   10   25                                             
CONECT    9    8   35   36   37                                             
CONECT   10    8   11   26                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   39   40                                             
CONECT   13   12   14   25   41                                             
CONECT   14   13   15   21   42                                             
CONECT   15   14   16   43   44                                             
CONECT   16   15   17   45                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   46   47   48                                             
CONECT   20   18                                                            
CONECT   21   17   22   23   14                                             
CONECT   22   21   49   50   51                                             
CONECT   23   21   24   52   53                                             
CONECT   24   23   25   54   55                                             
CONECT   25   24    8   13   56                                             
CONECT   26   10    5   57   58                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   19                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
    6.6105   -1.8466   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505   -0.5036    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.4597    0.6489 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883   -0.3201    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    0.9549    0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4754    1.5073   -0.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9913    1.6878   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260    0.4633   -0.1641 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5648   -0.7456   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.2295    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -0.4377    2.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675   -1.0045    1.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591   -0.6294    0.5001 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2014   -0.3974    0.6652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0853   -1.5930    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4183   -0.8915    0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883    0.1263   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3632    1.0548   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7419    0.9237   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260    1.9908   -1.3126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8902    0.1613   -0.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7024   -0.7226   -1.7727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    1.5311   -0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322    1.2972   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    0.6989    0.0479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2058    0.7657    1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670   -2.3572   -0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4639   -2.4615    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6884   -1.7975   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278    1.6524    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763    0.9214   -1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    2.5331   -1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763    2.5877   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053    1.7935   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995   -1.6349   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.6562   -1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029   -0.8884   -1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -0.5939    3.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8087   -0.6707    2.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -2.1131    1.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5076   -1.4484   -0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.3128    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853   -2.0694    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -2.2759    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519   -1.1638    1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8834    1.5462    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0034   -0.1087    0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4657    1.3385   -0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540   -0.0603   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.4208   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6291   -1.3239   -1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    2.0331   -1.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138    2.0713    0.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8466    0.5666   -1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339    2.2259   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2396    1.3858    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    1.7977    1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    0.1546    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 17 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26  5  1  0
 25  8  1  0
 25 13  1  0
 21 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  1
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  6
 14 42  1  1
 15 43  1  0
 15 44  1  0
 16 45  1  0
 19 46  1  0
 19 47  1  0
 19 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 25 56  1  1
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3beta-Acetyloxy-pregna-5,16-dien-20-one	Kegg
3b-Acetyloxy-pregna-5,16-dien-20-one	Generator
3Β-acetyloxy-pregna-5,16-dien-20-one	Generator
16-Dehydropregnenolone acetic acid	Generator
Dehydropregnenolone acetate	MeSH
[(3S,8R,9S,10R,13S,14S)-17-Acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetic acid	Generator
(1S,2R,5S,10R,11S,15S)-14-Acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,13-dien-5-yl acetic acid	Generator
(1S,2R,5S,10R,11S,15S)-14-Acetyl-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadeca-7,13-dien-5-yl acetic acid	Generator

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

(1S,2R,5S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl acetate

Traditional Name

(1S,2R,5S,10R,11S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,13-dien-5-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC=C4C(C)=O)[C@@H]3CC=C2C1

InChI Identifier

InChI=1S/C23H32O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,7,17-18,20-21H,6,8-13H2,1-4H3/t17-,18-,20-,21-,22-,23+/m0/s1

InChI Key

MZWRIOUCMXPLKV-RFOVXIPZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Sphaceloma	NPAtlas	19543932

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as steroid esters. These are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
20-oxosteroid
Androstane-skeleton
Oxosteroid
Delta-5-steroid
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid ester (CHEBI:34163 )

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	4.88	ALOGPS
logP	3.87	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	19.66	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.78 m³·mol⁻¹	ChemAxon
Polarizability	42.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008732

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

83823

KEGG Compound ID

C14503

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

16-Dehydropregnenolone acetate

METLIN ID

Not Available

PubChem Compound

92855

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang AL, He LY, Gao JM, Xu X, Li SQ, Bai MS, Qin JC: Metabolites from an endophytic fungus sphaceloma sp. LN-15 isolated from the leaves of Melia azedarach. Lipids. 2009 Aug;44(8):745-51. doi: 10.1007/s11745-009-3317-3. Epub 2009 Jun 20. [PubMed:19543932 ]

Showing NP-Card for 5,16-pregnadien-3beta-ol-20-one acetate (NP0008516)

MOL for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

3D MOL for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

3D SDF for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

3D-SDF for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

PDB for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

3D PDB for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

SMILES for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

INCHI for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

Structure for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)

3D Structure for NP0008516 (5,16-pregnadien-3beta-ol-20-one acetate)