NP-MRD: Showing NP-Card for 4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione (NP0013727)

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Record Information

Version

2.0

Created at

2021-01-05 23:00:21 UTC

Updated at

2021-07-15 17:15:18 UTC

NP-MRD ID

NP0013727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione

Provided By

NPAtlas

Description

4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione is found in Aspergillus fumigatus. Based on a literature review very few articles have been published on CHEMBL4460148.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

 77 79  0  0  0  0            999 V2000
    4.9220    3.8743    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    2.4939    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.9411    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.8093   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.5034   -0.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0940   -0.3401   -1.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7353   -1.7581   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -2.6636   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.2367   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -4.1256   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.2587   -0.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8196    1.0158    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.6877    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    2.4725    0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6483   -0.6102    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3243   -1.5919   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    0.5528    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    0.5179    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    1.7849    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1079    4.4702   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    3.8419   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9900    2.7646   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.5179    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    1.7406    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.0224   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.7887   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    1.0344   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.9065   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -4.9730   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -5.4077   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -4.9543    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    0.6403   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -1.0486    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.4907   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -2.5950    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -1.3899   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4763    0.1308    3.0781 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  2  3  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 30 31  2  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 18 12  1  0  0  0  0
 34 27  1  0  0  0  0
 34 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  1  0  0  0
  6 40  1  0  0  0  0
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  9 43  1  0  0  0  0
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  9 45  1  0  0  0  0
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 13 51  1  0  0  0  0
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 22 64  1  6  0  0  0
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M  END

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    4.9220    3.8743    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    2.4939    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.9411    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.8093   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.5034   -0.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0940   -0.3401   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.7581   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -2.6636   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.2367   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -4.1256   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.2587   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.0158    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.6877    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    2.4725    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    3.3779    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4768    1.5063    0.7760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6055    0.6514   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.3742    2.8841    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.5247    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.9639    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.1308    3.0781 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  2  3
  8  9  1  0
  8 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  1
 18 12  1  0
 34 27  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  1
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  1
 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  6
 25 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  6
 28 69  1  1
 29 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END


  Mrv1652307042106583D          

 77 79  0  0  0  0            999 V2000
    4.9220    3.8743    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    2.4939    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.9411    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.8093   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.5034   -0.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0940   -0.3401   -1.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7353   -1.7581   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -2.6636   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.2367   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -4.1256   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.2587   -0.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8196    1.0158    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.6877    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    2.4725    0.0008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1427    3.3779    0.0286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5246    2.8242    0.0409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4768    1.5063    0.7760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6055    0.6514   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7630    0.9464   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -0.7430    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.6493    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.0388   -0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7122   -2.3806   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -3.3148   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.7415   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.9322   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.0286    0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6483   -0.6102    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3243   -1.5919   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    0.5528    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    0.5179    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    1.7849    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    1.9627    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    0.9176    1.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5701    0.0730    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    4.4702   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    3.8419   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    4.3638    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.1547    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.1300   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.0820   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -2.0814   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -1.8274   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -1.4782    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -3.1025   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -4.3700    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -4.2956   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -4.7185   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    0.4506   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.8395   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.2689    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.6311    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -0.0388    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    2.6713   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    2.8147    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    4.0777   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    4.1195    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    2.7646   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.5179    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    1.7406    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.0224   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.7887   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    1.0344   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.9065   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -4.9730   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -5.4077   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -4.9543    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    0.6403   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -1.0486    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.4907   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -2.5950    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -1.3899   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6701    2.6001    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    2.8841    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.5247    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.9639    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.1308    3.0781 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  2  3  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 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
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 18 12  1  0  0  0  0
 34 27  1  0  0  0  0
 34 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  5 39  1  1  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 60  1  1  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 22 64  1  6  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 25 67  1  0  0  0  0
 27 68  1  6  0  0  0
 28 69  1  1  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3(C([H])=C([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@]3([H])[C@]([H])(OC(=O)C([H])([H])[H])C(=O)[C@]12C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H42O6/c1-17(2)11-12-21(34-19(4)30)16-27(6)14-9-10-23-28(7)15-13-22(32)18(3)24(28)25(35-20(5)31)26(33)29(23,27)8/h11,13,15,18,21,23-25H,9-10,12,14,16H2,1-8H3/t18-,21-,23+,24-,25+,27-,28-,29-/m1/s1

> <INCHI_KEY>
GSGLWPRVSBCOJV-AZQYEMCNSA-N

> <FORMULA>
C29H42O6

> <MOLECULAR_WEIGHT>
486.649

> <EXACT_MASS>
486.298139072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.72733595026666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(1R,4aS,4bR,8S,8aS,9S,10aS)-9-(acetyloxy)-1,4b,8,10a-tetramethyl-7,10-dioxo-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-5-methylhex-4-en-2-yl acetate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.354483410666665

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.42314484999724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.995153848564561

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
135.36759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(1R,4aS,4bR,8S,8aS,9S,10aS)-9-(acetyloxy)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-1-yl]-5-methylhex-4-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 79  0  0  0  0  0  0  0  0999 V2000
    4.9220    3.8743    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    2.4939    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.9411    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.8093   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.5034   -0.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0940   -0.3401   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.7581   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -2.6636   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.2367   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -4.1256   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.2587   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.0158    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.6877    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    2.4725    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    3.3779    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.8242    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.5063    0.7760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6055    0.6514   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7630    0.9464   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -0.7430    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.6493    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.0388   -0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7122   -2.3806   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -3.3148   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.7415   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.9322   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.0286    0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6483   -0.6102    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3243   -1.5919   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    0.5528    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    0.5179    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    1.7849    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    1.9627    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    0.9176    1.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5701    0.0730    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    4.4702   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    3.8419   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    4.3638    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.1547    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.1300   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.0820   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -2.0814   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -1.8274   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -1.4782    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -3.1025   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -4.3700    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -4.2956   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -4.7185   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    0.4506   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.8395   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.2689    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.6311    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -0.0388    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    2.6713   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    2.8147    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    4.0777   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    4.1195    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    2.7646   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.5179    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    1.7406    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.0224   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.7887   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    1.0344   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.9065   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -4.9730   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -5.4077   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -4.9543    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    0.6403   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -1.0486    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.4907   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -2.5950    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -1.3899   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6701    2.6001    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    2.8841    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.5247    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.9639    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.1308    3.0781 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  2  3
  8  9  1  0
  8 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  1
 18 12  1  0
 34 27  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  1
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  1
 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  6
 25 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  6
 28 69  1  1
 29 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       4.922   3.874   0.091  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.483   2.494   0.374  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.830   1.941   1.435  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.696   1.809  -0.516  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.229   0.503  -0.343  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.094  -0.340  -1.327  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.735  -1.758  -1.276  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.629  -2.664  -0.921  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.027  -2.237  -0.565  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.265  -4.126  -0.867  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.793   0.259  -0.594  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.820   1.016   0.234  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.050   0.688   1.704  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.003   2.473   0.001  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.143   3.378   0.029  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.525   2.824   0.041  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.477   1.506   0.776  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.606   0.651  -0.110  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.763   0.946  -1.587  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.982  -0.743   0.079  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.307  -1.649   0.525  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.410  -1.039  -0.358  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.712  -2.381  -0.126  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.834  -3.315  -1.141  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.154  -4.742  -0.914  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.663  -2.932  -2.320  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.370  -0.029   0.149  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.648  -0.610   0.729  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.324  -1.592  -0.202  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.578   0.553   0.883  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.785   0.518   0.581  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.019   1.785   1.419  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.724   1.963   1.553  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.785   0.918   1.161  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.570   0.073   2.431  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.108   4.470  -0.372  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.745   3.842  -0.677  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.371   4.364   0.974  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.576   0.155   0.645  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.134  -0.130  -1.011  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.985   0.082  -2.358  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.744  -2.081  -1.530  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.554  -1.827  -1.436  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.976  -1.478   0.267  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.552  -3.103  -0.139  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.983  -4.370   0.182  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.454  -4.296  -1.586  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.176  -4.718  -1.104  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.530   0.451  -1.662  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.616  -0.840  -0.417  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.050   0.269   1.906  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.016   1.631   2.319  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.299  -0.039   2.039  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.600   2.671  -0.941  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.710   2.815   0.820  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.108   4.078  -0.868  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.062   4.120   0.886  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.990   2.765  -0.964  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.167   3.518   0.612  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.930   1.741   1.732  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.371   0.022  -2.115  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.183   1.789  -1.950  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.791   1.034  -1.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.334  -0.907  -1.481  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.034  -4.973  -1.583  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.341  -5.408  -1.259  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.496  -4.954   0.111  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.769   0.640  -0.681  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.510  -1.049   1.716  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.045  -1.491  -1.248  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.234  -2.595   0.244  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.441  -1.390  -0.178  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.670   2.600   1.727  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.374   2.884   1.971  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.763   0.525   3.037  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.285  -0.964   2.205  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.476   0.131   3.078  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    6    8   42                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   43   44   45                                             
CONECT   10    8   46   47   48                                             
CONECT   11    5   12   49   50                                             
CONECT   12   11   13   14   18                                             
CONECT   13   12   51   52   53                                             
CONECT   14   12   15   54   55                                             
CONECT   15   14   16   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   16   18   34   60                                             
CONECT   18   17   19   20   12                                             
CONECT   19   18   61   62   63                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27   64                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   65   66   67                                             
CONECT   26   24                                                            
CONECT   27   22   28   34   68                                             
CONECT   28   27   29   30   69                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   73                                                  
CONECT   33   32   34   74                                                  
CONECT   34   33   35   27   17                                             
CONECT   35   34   75   76   77                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   25                                                            
CONECT   68   27                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

RDKit          3D

77 79  0  0  0  0  0  0  0  0999 V2000
    4.9220    3.8743    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    2.4939    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    1.9411    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963    1.8093   -0.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    0.5034   -0.3425 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0940   -0.3401   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -1.7581   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6288   -2.6636   -0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0265   -2.2367   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -4.1256   -0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7930    0.2587   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    1.0158    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0496    0.6877    1.7037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0026    2.4725    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    3.3779    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    2.8242    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    1.5063    0.7760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6055    0.6514   -0.1101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7630    0.9464   -1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -0.7430    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072   -1.6493    0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.0388   -0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7122   -2.3806   -0.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -3.3148   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1536   -4.7415   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629   -2.9322   -2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3697   -0.0286    0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6483   -0.6102    0.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3243   -1.5919   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5782    0.5528    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    0.5179    0.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    1.7849    1.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240    1.9627    1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    0.9176    1.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5701    0.0730    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079    4.4702   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7449    3.8419   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    4.3638    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5758    0.1547    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1339   -0.1300   -1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848    0.0820   -2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -2.0814   -1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -1.8274   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -1.4782    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -3.1025   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -4.3700    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -4.2956   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756   -4.7185   -1.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    0.4506   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -0.8395   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0495    0.2689    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    1.6311    2.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -0.0388    2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    2.6713   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097    2.8147    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1082    4.0777   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624    4.1195    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    2.7646   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    3.5179    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300    1.7406    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.0224   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1832    1.7887   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    1.0344   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3344   -0.9065   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -4.9730   -1.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3414   -5.4077   -1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4964   -4.9543    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    0.6403   -0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5101   -1.0486    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0446   -1.4907   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -2.5950    0.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4405   -1.3899   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6701    2.6001    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3742    2.8841    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.5247    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -0.9639    2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.1308    3.0781 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  2  3
  8  9  1  0
  8 10  1  0
  5 11  1  0
 12 11  1  6
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  1
 18 12  1  0
 34 27  1  0
 34 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  5 39  1  1
  6 40  1  0
  6 41  1  0
  7 42  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
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 19 61  1  0
 19 62  1  0
 19 63  1  0
 22 64  1  6
 25 65  1  0
 25 66  1  0
 25 67  1  0
 27 68  1  6
 28 69  1  1
 29 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  0
 33 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1-[(1R,4AS,4BR,8S,8as,9S,10as)-9-(acetyloxy)-1,4b,8,10a-tetramethyl-7,10-dioxo-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-5-methylhex-4-en-2-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₂O₆

Average Mass

486.6490 Da

Monoisotopic Mass

486.29814 Da

IUPAC Name

(2R)-1-[(1R,4aS,4bR,8S,8aS,9S,10aS)-9-(acetyloxy)-1,4b,8,10a-tetramethyl-7,10-dioxo-1,2,3,4,4a,4b,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]-5-methylhex-4-en-2-yl acetate

Traditional Name

(2R)-1-[(1R,4aS,4bR,8S,8aS,9S,10aS)-9-(acetyloxy)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-1-yl]-5-methylhex-4-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@@H]2[C@H](OC(C)=O)C(=O)[C@@]3(C)[C@@H](CCC[C@]3(C)CC(CC=C(C)C)OC(C)=O)[C@@]2(C)C=CC1=O

InChI Identifier

InChI=1S/C29H42O6/c1-17(2)11-12-21(34-19(4)30)16-27(6)14-9-10-23-28(7)15-13-22(32)18(3)24(28)25(35-20(5)31)26(33)29(23,27)8/h11,13,15,18,21,23-25H,9-10,12,14,16H2,1-8H3/t18-,21?,23+,24-,25+,27-,28-,29-/m1/s1

InChI Key

GSGLWPRVSBCOJV-AZQYEMCNSA-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
Aspergillus fumigatus	NPAtlas	25594349

Chemical Taxonomy

Classification

Not classified

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	4.48	ALOGPS
logP	5.35	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	16.42	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.37 m³·mol⁻¹	ChemAxon
Polarizability	54.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA011894

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34451994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122222269

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione (NP0013727)

MOL for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

3D MOL for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

3D SDF for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

3D-SDF for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

PDB for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

3D PDB for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

SMILES for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

INCHI for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

Structure for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)

3D Structure for NP0013727 (4,8,10,14-tetramethyl-6-acetoxy-14-[16-acetoxy-19-(20,21-dimethyl)-18-ene]phenanthrene-1-ene-3,7-dione)