NP-MRD: Showing NP-Card for 1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid (NP0153152)

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Record Information

Version

2.0

Created at

2022-09-02 09:45:18 UTC

Updated at

2022-09-02 09:45:18 UTC

NP-MRD ID

NP0153152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid

Description

14-[5-(Acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 14-[5-(Acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-11-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261511322D          

 49 53  0  0  0  0            999 V2000
    6.5577   -0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3219   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9732    0.1051    0.0000 C   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
    7.5476   -2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  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
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   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  0  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
    4.0798    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.8715    0.0000 O   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
    2.6190   -0.6539    0.0000 C   0  0  0  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  0  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
    1.5266    0.2673    0.0000 C   0  0  0  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  0  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
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    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  0  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  0  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -7.9945    3.5607   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5469    2.1550   -1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6570    1.7104   -2.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1116    1.3494   -0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8862    0.0584   -0.1102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0321   -0.9715   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6599   -0.2212    0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3393    0.0097    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886   -0.4080    0.9250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2623   -1.8751    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527    0.0878    0.5771 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5634    1.8741   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197    0.5447   -0.7997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6572    0.7998   -2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5434    1.2845   -3.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1447    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -1.0253   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -2.0284   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -1.7851   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1222   -0.4598   -0.5890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8740   -0.6409   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -1.3545   -0.0460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2397   -2.6111    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.6237   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509   -0.8327   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -0.8881   -0.0405 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.9780   -0.8920   -1.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9455   -0.2108   -3.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7118    1.0379    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3528   -0.1542    0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1005    3.6354   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6276    4.0092   -2.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0744   -1.9696   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8869   -1.2847    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2920    0.5645   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1556    0.2704    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7337   -1.1408   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5917    1.7135    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48 47  1  0
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 47  5  1  0
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 14 15  1  6
 15 17  1  0
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 14 18  1  0
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 45 46  1  0
  5  4  1  6
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  6 53  1  0
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  8 58  1  0
  8 59  1  0
  9 60  1  1
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 13 68  1  0
 17 69  1  0
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 28 84  1  1
 30 85  1  1
 32 86  1  6
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 39 94  1  1
 40 95  1  0
 42 96  1  0
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 42 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  6
 45103  1  0
 45104  1  0
 46105  1  0
 46106  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1533004261511322D          

 49 53  0  0  0  0            999 V2000
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    7.5476   -2.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  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
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   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  0  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
    4.0798    1.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    1.8715    0.0000 O   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
    2.6190   -0.6539    0.0000 C   0  0  0  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  0  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
    1.5266    0.2673    0.0000 C   0  0  0  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  0  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
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    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  0  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  0  0  0  0  0  0  0  0  0  0
    8.2520   -1.1057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5756   -1.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474   -2.5212    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)(CCC(C)C1CCC2(C(O)=O)C3=C(CCC12C)C1(C)CCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1CC3)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O10/c1-21(2)38(9,49-23(4)41)18-12-22(3)24-14-19-39(34(45)46)26-10-11-28-35(5,6)29(15-16-36(28,7)25(26)13-17-37(24,39)8)48-33-32(44)31(43)30(42)27(20-40)47-33/h21-22,24,27-33,40,42-44H,10-20H2,1-9H3,(H,45,46)

> <INCHI_KEY>
GINBFIKPQCMDIA-UHFFFAOYSA-N

> <FORMULA>
C39H64O10

> <MOLECULAR_WEIGHT>
692.931

> <EXACT_MASS>
692.449948261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
79.06286097348648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.946046237333331

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210548850211277

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.473706832903478

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354404179

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
183.2074000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      12.241  -0.169   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.667  -0.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.883   0.196   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.089  -3.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.616   3.696   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.231   3.493   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.630  -5.117   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.404  -2.064   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.874  -3.069   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.769  -4.706   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   46                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   21                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   17   21                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18   45                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   10   13   22                                             
CONECT   22   21                                                            
CONECT   23   18   24   25   43                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   27   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   23   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   17                                                       
CONECT   46    4   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
14-[5-(Acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-11-carboxylate	Generator
14-[5-(Acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylate	Generator

Chemical Formula

C₃₉H₆₄O₁₀

Average Mass

692.9310 Da

Monoisotopic Mass

692.44995 Da

IUPAC Name

14-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylic acid

Traditional Name

14-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-2,6,6,15-tetramethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-11-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(C)(CCC(C)C1CCC2(C(O)=O)C3=C(CCC12C)C1(C)CCC(OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1CC3)OC(C)=O

InChI Identifier

InChI=1S/C39H64O10/c1-21(2)38(9,49-23(4)41)18-12-22(3)24-14-19-39(34(45)46)26-10-11-28-35(5,6)29(15-16-36(28,7)25(26)13-17-37(24,39)8)48-33-32(44)31(43)30(42)27(20-40)47-33/h21-22,24,27-33,40,42-44H,10-20H2,1-9H3,(H,45,46)

InChI Key

GINBFIKPQCMDIA-UHFFFAOYSA-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
Steroidal glycoside
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Dicarboxylic acid or derivatives
Fatty acyl
Secondary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	4.69	ALOGPS
logP	4.95	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.21 m³·mol⁻¹	ChemAxon
Polarizability	79.06 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid (NP0153152)

MOL for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D MOL for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D SDF for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D-SDF for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

PDB for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D PDB for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

SMILES for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

INCHI for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

Structure for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)

3D Structure for NP0153152 (1-[5-(acetyloxy)-5,6-dimethylheptan-2-yl]-6,6,9a,11a-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-3a-carboxylic acid)