NP-MRD: Showing NP-Card for (2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate (NP0295611)

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Record Information

Version

2.0

Created at

2022-09-10 04:41:25 UTC

Updated at

2022-09-10 04:41:25 UTC

NP-MRD ID

NP0295611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate

Description

Coprinacin B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Coprinacin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206412D          

 48 51  0  0  1  0            999 V2000
    1.8357   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    3.5660    0.0000 O   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
   -1.2188   -5.7518    1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -4.3058    1.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -3.9952    2.6783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -3.3333    0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.9637    1.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5128   -1.4490    1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -0.8556    0.2249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3794   -1.9534   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4270   -0.0536    0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.8154    1.0210    2.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    1.7337    2.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696    3.0344    2.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6301    3.6359    2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5953    0.2831   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1400    0.9005   -1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660   -0.6449    0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5583    0.7780   -0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4543    0.2940   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.8077   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    0.2375   -0.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0489    1.3032    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.4163   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.2004    0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.3437    0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3873   -2.7463   -0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3932    0.3306    0.4549 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3619    3.3229   -4.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 16 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 11 10  1  0
 10 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
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 29  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  8  9  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 29 30  1  0
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 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
  7 10  1  0
 42 30  1  0
  7 26  1  0
 44 28  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 11 59  1  6
 13 63  1  1
 14 64  1  0
 14 65  1  0
 15 66  1  0
 17 67  1  0
 17 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 18 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 10 58  1  1
 23 76  1  1
 24 77  1  0
 25 78  1  0
 25 79  1  0
 27 80  1  0
 27 81  1  0
 27 82  1  0
  5 52  1  1
  6 53  1  0
  6 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 31 83  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 34 90  1  1
 37 91  1  0
 37 92  1  0
 37 93  1  0
 40 94  1  0
 40 95  1  0
 40 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  1
 43101  1  0
 43102  1  0
 44103  1  6
 47104  1  0
 47105  1  0
 47106  1  0
M  END


  Mrv1652309102206412D          

 48 51  0  0  1  0            999 V2000
    1.8357   -2.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796   -2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.5936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3674    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7927    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3736    3.5660    0.0000 O   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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 30 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 28 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]([C@H](CC=C(C)C)OC(C)=O)[C@H]1[C@@H](O)C[C@@]2(C)C3=C([C@H](C[C@]12CO)OC(C)=O)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O10/c1-20(2)12-13-27(45-22(4)40)21(3)32-26(44)17-37(11)34-28(46-23(5)41)16-30-35(8,9)31(48-25(7)43)14-15-36(30,10)33(34)29(47-24(6)42)18-38(32,37)19-39/h12,21,26-32,39,44H,13-19H2,1-11H3/t21-,26+,27+,28-,29+,30+,31+,32+,36+,37+,38+/m1/s1

> <INCHI_KEY>
APSZJCDRKANCQP-QDDXXPMJSA-N

> <FORMULA>
C38H58O10

> <MOLECULAR_WEIGHT>
674.872

> <EXACT_MASS>
674.402998068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.30652032392642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-6-methyl-2-[(2S,5S,7R,9R,11R,13S,14R,15S,17S)-5,9,17-tris(acetyloxy)-13-hydroxy-15-(hydroxymethyl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-5-en-3-yl acetate

> <JCHEM_LOGP>
3.1112512776666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.291141653316142

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.66459881539896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7706084872921206

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
179.14139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-6-methyl-2-[(2S,5S,7R,9R,11R,13S,14R,15S,17S)-5,9,17-tris(acetyloxy)-13-hydroxy-15-(hydroxymethyl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-5-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.427  -5.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.419  -3.846   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.935  -4.117   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.205  -2.975   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.988   0.157   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.094   1.794   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.148   3.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.619   2.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.353  -2.485   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.813   1.738   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.221   2.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.737   3.032   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.229   3.938   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.305   5.479   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.789   5.750   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.297   6.657   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10   26                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   10   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    7   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29   44                                                  
CONECT   29   28    5   30                                                  
CONECT   30   29   31   32   42                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   30   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   28   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈O₁₀

Average Mass

674.8720 Da

Monoisotopic Mass

674.40300 Da

IUPAC Name

(2S,3S)-6-methyl-2-[(2S,5S,7R,9R,11R,13S,14R,15S,17S)-5,9,17-tris(acetyloxy)-13-hydroxy-15-(hydroxymethyl)-2,6,6,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]hept-5-en-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]([C@H](CC=C(C)C)OC(C)=O)[C@H]1[C@@H](O)C[C@@]2(C)C3=C([C@H](C[C@]12CO)OC(C)=O)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O

InChI Identifier

InChI=1S/C38H58O10/c1-20(2)12-13-27(45-22(4)40)21(3)32-26(44)17-37(11)34-28(46-23(5)41)16-30-35(8,9)31(48-25(7)43)14-15-36(30,10)33(34)29(47-24(6)42)18-38(32,37)19-39/h12,21,26-32,39,44H,13-19H2,1-11H3/t21-,26+,27+,28-,29+,30+,31+,32+,36+,37+,38+/m1/s1

InChI Key

APSZJCDRKANCQP-QDDXXPMJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Steroid ester
18-hydroxysteroid
14-alpha-methylsteroid
16-hydroxysteroid
16-beta-hydroxysteroid
Hydroxysteroid
Steroid
Tetracarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Primary 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	3.11	ChemAxon
pKa (Strongest Acidic)	14.66	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.14 m³·mol⁻¹	ChemAxon
Polarizability	76.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441431

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56964233

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate (NP0295611)

MOL for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

3D MOL for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

3D SDF for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

3D-SDF for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

PDB for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

3D PDB for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

SMILES for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

INCHI for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

Structure for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)

3D Structure for NP0295611 ((2s,3s)-2-[(1r,2s,3ar,4r,5ar,7s,9as,10s,11as)-4,7,10-tris(acetyloxy)-2-hydroxy-11a-(hydroxymethyl)-3a,6,6,9a-tetramethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-en-3-yl acetate)