NP-MRD: Showing NP-Card for Butyl lucidenate Q (NP0011473)

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Record Information

Version

1.0

Created at

2021-01-05 21:09:03 UTC

Updated at

2021-07-15 17:09:02 UTC

NP-MRD ID

NP0011473

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Butyl lucidenate Q

Provided By

NPAtlas

Description

Butyl lucidenate Q belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Butyl lucidenate Q is found in Ganoderma lucidum. It was first documented in 2013 (PMID: 23357630). Based on a literature review very few articles have been published on Butyl lucidenate Q.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

 85 88  0  0  0  0            999 V2000
    9.4729   -1.2476   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -1.3189   -1.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8492   -0.6752    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5267   -0.6830    0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5003   -0.0891    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -0.4897   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.5877   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    0.3475   -1.5029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3952    1.4834   -0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.0951    0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5739    2.3997    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    0.1519    0.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3541   -0.1376    2.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1310    0.1220    2.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1554    0.0202   -1.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1230   -1.5309   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1904    0.4119    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2512   -1.7741    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7049    0.6123   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0039   -0.7560   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6671   -2.9089   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808    1.3845   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  2  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  6  0  0  0
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 23 16  1  0  0  0  0
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  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    9.4729   -1.2476   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -1.3189   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5003   -0.0891    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -0.4897   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.5877   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8418    1.0951    0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1148    1.9720   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    2.4766   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    0.6722   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -1.0550   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.7560   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.4412   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.9954    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.7444    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.9089   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808    1.3845   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    2.3351   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.0320   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517    1.6802    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665   -0.1150    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476    0.5178    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    1.6108   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    0.9762    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.7620    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.2687    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    2.0068    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 19 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  6
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  1
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  1
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
 26 68  1  0
 26 69  1  0
 26 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
M  END


  Mrv1652307012121543D          

 85 88  0  0  0  0            999 V2000
    9.4729   -1.2476   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -1.3189   -1.0614 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8492   -0.6752    0.2636 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5267   -0.6830    0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5003   -0.0891    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -0.4897   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.5877   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    0.3475   -1.5029 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3952    1.4834   -0.5954 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418    1.0951    0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5739    2.3997    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    0.1519    0.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3541   -0.1376    2.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1310    0.1220    2.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6122   -0.8367    3.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.2847    0.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3932   -1.7692    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0090    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -0.0556   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.1957   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    0.5872   -2.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.0202   -1.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4129    0.5037    0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0203    1.9341    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.3580   -0.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.3055   -2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -1.7862   -0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4720   -2.1669   -0.6144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4223   -1.0553   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609   -1.2921   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058    0.3546   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6710    1.3304   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8614    0.6395    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.5469   -0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3642    0.2407    1.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9432    0.3607    1.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.6823    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268   -0.2390   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -2.0092   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   -1.5309   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   -0.7104   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -2.3701   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573   -1.2064    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1904    0.4119    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -0.2074    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -1.7741    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.8468   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.2479   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    2.1648   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    2.0676   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.6106    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    3.2072    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    2.3059    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    2.7712    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.7948    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.2198    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.4172    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1335    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.5399    4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -2.2530    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -2.1216    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -2.1969   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -1.0351   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.6123   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.4243    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.9720   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    2.4766   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    0.6722   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -1.0550   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.7560   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.4412   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.9954    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.7444    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.9089   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808    1.3845   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    2.3351   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.0320   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517    1.6802    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665   -0.1150    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476    0.5178    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    1.6108   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    0.9762    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.7620    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.2687    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    2.0068    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 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
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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  6  0  0  0
 19 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 23 12  1  0  0  0  0
 34 25  1  0  0  0  0
 23 16  1  0  0  0  0
 36 18  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2 41  1  0  0  0  0
  2 42  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  1  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 55  1  6  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 58  1  1  0  0  0
 15 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 81  1  1  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 37 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C(=O)C3=C([C@@]([H])(O[H])C([H])([H])[C@]4([H])C(C(=O)C([H])([H])C([H])([H])[C@]34C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,24,32,35H,8-17H2,1-7H3/t18-,19-,20+,22-,24+,29+,30-,31+/m1/s1

> <INCHI_KEY>
BNIRNFGPJVLFAH-IRSMUZKKSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.097056918603755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.520269092000001

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.879587494372316

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.266615344413182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9668989071669056

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
143.1541

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.18e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
    9.4729   -1.2476   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -1.3189   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -0.6752    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.6830    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.0891    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -0.4897   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.5877   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    0.3475   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    1.4834   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.0951    0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5739    2.3997    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    0.1519    0.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3541   -0.1376    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    0.1220    2.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6122   -0.8367    3.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4720   -2.1669   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -1.0553   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609   -1.2921   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6710    1.3304   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8614    0.6395    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.5469   -0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3642    0.2407    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    0.3607    1.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.6823    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268   -0.2390   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -2.0092   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   -1.5309   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   -0.7104   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -2.3701   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573   -1.2064    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1904    0.4119    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -0.2074    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -1.7741    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.8468   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.2479   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    2.1648   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    2.0676   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.6106    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    3.2072    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    2.3059    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    2.7712    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.7948    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.2198    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.4172    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1335    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.5399    4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -2.2530    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -2.1216    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -2.1969   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -1.0351   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.6123   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.4243    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.9720   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    2.4766   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    0.6722   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -1.0550   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.7560   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.4412   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.9954    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.7444    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.9089   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808    1.3845   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    2.3351   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.0320   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517    1.6802    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665   -0.1150    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476    0.5178    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    1.6108   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    0.9762    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.7620    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.2687    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    2.0068    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 19 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  6
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  1
 11 52  1  0
 11 53  1  0
 11 54  1  0
 12 55  1  6
 13 56  1  0
 13 57  1  0
 14 58  1  1
 15 59  1  0
 17 60  1  0
 17 61  1  0
 17 62  1  0
 22 63  1  0
 22 64  1  0
 24 65  1  0
 24 66  1  0
 24 67  1  0
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 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  1
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       9.473  -1.248  -1.492  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.978  -1.319  -1.061  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.849  -0.675   0.264  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.527  -0.683   0.898  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.500  -0.089   0.200  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.847  -0.490  -0.898  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.125  -1.588  -1.454  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.772   0.348  -1.503  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.395   1.483  -0.595  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.842   1.095   0.736  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.574   2.400   1.464  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.699   0.152   0.733  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.354  -0.138   2.200  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.131   0.122   2.348  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.612  -0.837   3.270  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.584  -0.285   0.967  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.393  -1.769   0.850  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.985   0.009   0.665  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.357  -0.056  -0.616  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.292   0.196  -1.585  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.659   0.587  -2.751  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.155   0.020  -1.281  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.413   0.504   0.126  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.020   1.934   0.173  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.760  -0.358  -0.973  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.998  -0.306  -2.431  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.041  -1.786  -0.515  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.472  -2.167  -0.614  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.422  -1.055  -0.702  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.561  -1.292  -1.081  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.106   0.355  -0.360  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.671   1.330  -1.366  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.861   0.640   0.949  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.620   0.547  -0.140  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.364   0.241   1.323  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.943   0.361   1.745  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667   1.682   2.143  0.00  0.00           O+0
HETATM   38  H   UNK     0       9.727  -0.239  -1.833  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.614  -2.009  -2.285  0.00  0.00           H+0
HETATM   40  H   UNK     0      10.123  -1.531  -0.640  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.469  -0.710  -1.863  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.676  -2.370  -1.033  0.00  0.00           H+0
HETATM   43  H   UNK     0       8.557  -1.206   0.971  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.190   0.412   0.226  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.590  -0.207   1.923  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.251  -1.774   1.133  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.185   0.847  -2.435  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.917  -0.248  -1.816  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.765   2.165  -1.190  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.356   2.068  -0.449  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.644   0.611   1.302  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.230   3.207   0.786  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.015   2.306   2.400  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.599   2.771   1.777  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.067  -0.795   0.298  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.554  -1.220   2.429  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.958   0.417   2.913  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.393   1.133   2.646  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.504  -0.540   4.199  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.885  -2.253   1.744  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.629  -2.122   0.842  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.922  -2.197  -0.029  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.399  -1.035  -1.437  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.705   0.612  -2.038  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.005   2.424   1.138  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.115   1.972  -0.118  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.469   2.477  -0.660  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.985   0.672  -2.903  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.293  -1.055  -2.900  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.004  -0.756  -2.684  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.469  -2.441  -1.236  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.575  -1.995   0.475  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.730  -2.744   0.322  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.667  -2.909  -1.442  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.781   1.385  -1.161  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.280   2.335  -1.126  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.572   1.032  -2.405  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.752   1.680   1.260  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.667  -0.115   1.712  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.948   0.518   0.664  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.370   1.611  -0.304  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.957   0.976   1.921  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.737  -0.762   1.609  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.777  -0.269   2.621  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.296   2.007   2.820  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4   43   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   12   51                                             
CONECT   11   10   52   53   54                                             
CONECT   12   10   13   23   55                                             
CONECT   13   12   14   56   57                                             
CONECT   14   13   15   16   58                                             
CONECT   15   14   59                                                       
CONECT   16   14   17   18   23                                             
CONECT   17   16   60   61   62                                             
CONECT   18   16   19   36                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   63   64                                             
CONECT   23   22   24   12   16                                             
CONECT   24   23   65   66   67                                             
CONECT   25   19   26   27   34                                             
CONECT   26   25   68   69   70                                             
CONECT   27   25   28   71   72                                             
CONECT   28   27   29   73   74                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   34                                             
CONECT   32   31   75   76   77                                             
CONECT   33   31   78   79   80                                             
CONECT   34   31   35   25   81                                             
CONECT   35   34   36   82   83                                             
CONECT   36   35   37   18   84                                             
CONECT   37   36   85                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  176    0
END

RDKit          3D

85 88  0  0  0  0  0  0  0  0999 V2000
    9.4729   -1.2476   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776   -1.3189   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8492   -0.6752    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5267   -0.6830    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5003   -0.0891    0.1995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   -0.4897   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251   -1.5877   -1.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717    0.3475   -1.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    1.4834   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.0951    0.7362 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5739    2.3997    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    0.1519    0.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3541   -0.1376    2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310    0.1220    2.3479 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6122   -0.8367    3.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.2847    0.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3932   -1.7692    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0090    0.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3565   -0.0556   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.1957   -1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    0.5872   -2.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    0.0202   -1.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    0.5037    0.1263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0203    1.9341    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598   -0.3580   -0.9728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9978   -0.3055   -2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -1.7862   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -2.1669   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -1.0553   -0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5609   -1.2921   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1058    0.3546   -0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6710    1.3304   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8614    0.6395    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6201    0.5469   -0.1398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3642    0.2407    1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9432    0.3607    1.7446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6665    1.6823    2.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268   -0.2390   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -2.0092   -2.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1230   -1.5309   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4688   -0.7104   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758   -2.3701   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5573   -1.2064    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1904    0.4119    0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897   -0.2074    1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512   -1.7741    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.8468   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -0.2479   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7651    2.1648   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    2.0676   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.6106    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2303    3.2072    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    2.3059    2.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    2.7712    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.7948    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -1.2198    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    0.4172    2.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3926    1.1335    2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041   -0.5399    4.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -2.2530    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290   -2.1216    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -2.1969   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -1.0351   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049    0.6123   -2.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.4243    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    1.9720   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    2.4766   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    0.6722   -2.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -1.0550   -2.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.7560   -2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -2.4412   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.9954    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7303   -2.7444    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6671   -2.9089   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7808    1.3845   -1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804    2.3351   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    1.0320   -2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7517    1.6802    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6665   -0.1150    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9476    0.5178    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    1.6108   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9572    0.9762    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -0.7620    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -0.2687    2.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    2.0068    2.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  6
 19 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
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 31 32  1  6
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 23 12  1  0
 34 25  1  0
 23 16  1  0
 36 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
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 12 55  1  6
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 15 59  1  0
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 17 61  1  0
 17 62  1  0
 22 63  1  0
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 24 65  1  0
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 26 68  1  0
 26 69  1  0
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 28 73  1  0
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 32 75  1  0
 32 76  1  0
 32 77  1  0
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 35 83  1  0
 36 84  1  1
 37 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Butyl lucidenic acid Q	Generator
Butyl (4R)-4-[(2S,9S,11R,12S,14R,15R)-9,12-dihydroxy-2,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]pentanoic acid	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCOC(=O)CC[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O

InChI Identifier

InChI=1S/C31H48O6/c1-8-9-14-37-25(36)11-10-18(2)19-15-24(35)31(7)27-20(32)16-22-28(3,4)23(34)12-13-29(22,5)26(27)21(33)17-30(19,31)6/h18-20,22,24,32,35H,8-17H2,1-7H3/t18-,19-,20+,22?,24+,29+,30-,31+/m1/s1

InChI Key

BNIRNFGPJVLFAH-IRSMUZKKSA-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
Ganoderma lucidum	NPAtlas	23357630

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
14-alpha-methylsteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
15-hydroxysteroid
3-oxosteroid
Steroid
Cyclohexenone
Fatty acid ester
Fatty acyl
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.46	ALOGPS
logP	4.52	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.15 m³·mol⁻¹	ChemAxon
Polarizability	59.1 Å³	ChemAxon
Number of Rings	4	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

NPA012699

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439758

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71582788

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tung NT, Cuong TD, Hung TM, Lee JH, Woo MH, Choi JS, Kim J, Ryu SH, Min BS: Inhibitory effect on NO production of triterpenes from the fruiting bodies of Ganoderma lucidum. Bioorg Med Chem Lett. 2013 Mar 1;23(5):1428-32. doi: 10.1016/j.bmcl.2012.12.066. Epub 2013 Jan 3. [PubMed:23357630 ]

Showing NP-Card for Butyl lucidenate Q (NP0011473)

MOL for NP0011473 (Butyl lucidenate Q)

3D MOL for NP0011473 (Butyl lucidenate Q)

3D SDF for NP0011473 (Butyl lucidenate Q)

3D-SDF for NP0011473 (Butyl lucidenate Q)

PDB for NP0011473 (Butyl lucidenate Q)

3D PDB for NP0011473 (Butyl lucidenate Q)

SMILES for NP0011473 (Butyl lucidenate Q)

INCHI for NP0011473 (Butyl lucidenate Q)

Structure for NP0011473 (Butyl lucidenate Q)

3D Structure for NP0011473 (Butyl lucidenate Q)