NP-MRD: Showing NP-Card for 15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one (NP0245963)

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Record Information

Version

2.0

Created at

2022-09-07 07:14:58 UTC

Updated at

2022-09-07 07:14:59 UTC

NP-MRD ID

NP0245963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one

Description

15-(5-Hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Nonadec-2-en-18-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 15-(5-Hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Nonadec-2-en-18-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251514562D          

 47 52  0  0  0  0            999 V2000
   -0.9842    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -2.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2465   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125    1.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204   -2.2728    0.0000 O   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

109114  0  0  0  0  0  0  0  0999 V2000
    4.2748   -0.7248    1.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284    0.3186    0.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8129   -0.0793   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -0.1721    0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1959   -0.5670   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0110   -1.9010   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    0.4055   -1.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4257   -0.6635    0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2246   -1.7089    1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7783    0.6216    1.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235   -1.1077   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0919   -0.4879   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0886    0.2564   -2.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3422    1.0477   -1.2912 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4935    2.4307   -1.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870    1.3707   -0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2696    1.7300    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    0.9200    1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.3305   -0.1656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5871    2.8317   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    0.2894   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -0.9478   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198   -1.3234   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.0718   -0.6512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9187   -0.3275   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -0.0967   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1108   -1.8359   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7869    0.4231    0.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9874    0.7329   -0.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0844    0.1011    0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6921   -0.7889   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6637   -1.5061   -0.0863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0809   -2.7019   -0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6064   -2.3188   -2.1448 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0814    1.1255    0.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1354    1.1166    1.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2476    1.7154    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9499    2.1546    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.9939    0.2679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0353    0.5618    1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.9188    1.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6712   -1.0413   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862    0.6770   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6807   -1.7289   -1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -2.5360   -0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1292   -2.3406    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5428   -1.2774   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4196   -0.5123   -2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    2.8274    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0978    1.1548    2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7789    3.4636   -0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651    3.0197   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -1.6631   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -1.5409    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  6
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 16 17  2  0
 16 18  1  0
 19 18  1  6
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  2  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 22 12  1  0
 46 27  1  0
 42 33  1  0
 22 15  1  0
 24 15  1  0
 46 19  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  1
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  6 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  9 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  6
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 20 74  1  0
 20 75  1  0
 21 76  1  0
 21 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 27 84  1  6
 29 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  1
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 47107  1  0
 47108  1  0
 47109  1  0
 33 92  1  1
 35 93  1  1
 36 94  1  0
 36 95  1  0
 37 96  1  0
 38 97  1  1
 39 98  1  0
 40 99  1  1
 41100  1  0
 42101  1  6
 43102  1  0
M  END


  Mrv1533004251514562D          

 47 52  0  0  0  0            999 V2000
   -0.9842    1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120    0.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    0.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643   -0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0398   -0.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8037   -0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    0.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041   -1.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8717   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -1.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -2.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    0.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -0.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1803    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3895   -1.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1141   -1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180   -1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426   -1.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -2.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -1.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    0.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    0.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750   -1.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6541   -0.2290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3372    1.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6125    1.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7865    0.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1034   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8281   -1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204   -2.2728    0.0000 O   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
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  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
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(C)(O)C(C)(C)C)C1CCC23C(=O)OC4(CCC12C)C3=CCC1C(C)(C)C(CCC41C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O9/c1-21(12-16-36(9,44)32(2,3)4)22-13-17-37-25-11-10-24-33(5,6)26(46-30-29(42)28(41)27(40)23(20-39)45-30)14-15-35(24,8)38(25,47-31(37)43)19-18-34(22,37)7/h11,21-24,26-30,39-42,44H,10,12-20H2,1-9H3

> <INCHI_KEY>
YBGRLAMTZCQDTL-UHFFFAOYSA-N

> <FORMULA>
C38H62O9

> <MOLECULAR_WEIGHT>
662.905

> <EXACT_MASS>
662.439383576

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
75.71345816726499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.587658321333333

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200085196348386

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21054884445285

> <JCHEM_PKA_STRONGEST_BASIC>
-0.527607774913163

> <JCHEM_POLAR_SURFACE_AREA>
145.91000000000003

> <JCHEM_REFRACTIVITY>
176.6025

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -1.837   1.981   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.046   0.455   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.472  -0.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.689   0.818   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.115   0.236   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.533  -1.190   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.697   1.662   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -7.541  -0.346   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.967  -0.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.959  -1.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.123   1.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.830  -0.489   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.894  -2.037   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.568  -2.555   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.627  -1.375   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.105  -2.503   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.004  -3.854   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.338  -1.382   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.869   0.174   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.954   1.517   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.346   1.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.679  -0.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.337   1.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.555  -0.629   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.594  -2.169   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.946  -2.905   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.260  -2.101   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.613  -2.838   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.632  -3.992   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.653  -4.042   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.927  -2.034   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.888  -0.495   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.535   0.241   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.221  -0.562   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.183   0.978   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.279  -2.770   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.593  -1.967   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.554  -0.427   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.868   0.376   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.829   1.916   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.477   2.652   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.221  -0.360   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.535   0.443   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.260  -1.900   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.612  -2.636   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      11.946  -2.703   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.985  -4.243   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22   24                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   24   34                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   12   15   23                                             
CONECT   23   22                                                            
CONECT   24   19   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   19   27   35                                             
CONECT   35   34                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₉

Average Mass

662.9050 Da

Monoisotopic Mass

662.43938 Da

IUPAC Name

15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one

Traditional Name

15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one

CAS Registry Number

Not Available

SMILES

CC(CCC(C)(O)C(C)(C)C)C1CCC23C(=O)OC4(CCC12C)C3=CCC1C(C)(C)C(CCC41C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H62O9/c1-21(12-16-36(9,44)32(2,3)4)22-13-17-37-25-11-10-24-33(5,6)26(46-30-29(42)28(41)27(40)23(20-39)45-30)14-15-35(24,8)38(25,47-31(37)43)19-18-34(22,37)7/h11,21-24,26-30,39-42,44H,10,12-20H2,1-9H3

InChI Key

YBGRLAMTZCQDTL-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
Ergostane-skeleton
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid lactone
Delta-7-steroid
Steroid
Naphthofuran
Glycosyl compound
O-glycosyl compound
Caprolactone
Oxepane
Gamma butyrolactone
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
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	5.02	ALOGPS
logP	4.59	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	176.6 m³·mol⁻¹	ChemAxon
Polarizability	75.71 Å³	ChemAxon
Number of Rings	6	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

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 15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one (NP0245963)

MOL for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

3D MOL for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

3D SDF for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

3D-SDF for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

PDB for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

3D PDB for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

SMILES for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

INCHI for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

Structure for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)

3D Structure for NP0245963 (15-(5-hydroxy-5,6,6-trimethylheptan-2-yl)-6,6,10,14-tetramethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-19-oxapentacyclo[9.6.2.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]nonadec-2-en-18-one)