NP-MRD: Showing NP-Card for 8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate (NP0243282)

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Record Information

Version

1.0

Created at

2022-09-07 03:47:58 UTC

Updated at

2022-09-07 03:47:58 UTC

NP-MRD ID

NP0243282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate

Description

22-Hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²¹.0¹⁷,¹⁹]Tricosan-7-yl dodecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate is found in Arnica lonchophylla. 22-Hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²¹.0¹⁷,¹⁹]Tricosan-7-yl dodecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201502352D          

 46 51  0  0  0  0            999 V2000
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743  -14.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683  -16.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088  -14.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215  -13.6413    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

118123  0  0  0  0  0  0  0  0999 V2000
   12.6284   -2.0969   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5279   -1.0995   -1.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6535    0.0431   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5665    1.0642   -1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6366    2.2252   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4746    1.8402    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1433    1.1691    1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9837    2.0451    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650    1.3782    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4293    0.1222    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.5174    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9461    0.3298    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816    1.4812    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934   -0.1534    0.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    0.5316    0.5991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7251    0.8543    1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.5666    1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    0.4953    0.5778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1794    1.9219    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -0.5309   -0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4452   -1.1568   -1.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5240   -1.9783   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -1.2235    0.5604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0078   -1.9729    1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    0.2220    0.6143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4901    1.0663   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    0.3547   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -0.1952   -0.2081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8597   -0.6030   -0.6035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5316    0.2372   -1.6291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.6105   -0.5577   -2.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0959    1.5188   -1.1525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9912    2.2197   -2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1492    2.3519   -0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2720    1.7406    0.1895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9057    0.7583    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6522   -0.6451    0.7145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0243   -1.2706    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393   -1.4140    1.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4198   -0.9889    3.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -1.4182    1.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -1.3554    0.4531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1431   -2.6636   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7932   -0.1699   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5012   -1.5209   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9138    0.5692   -1.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8170   -2.0414   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2541   -3.0997   -1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392   -1.8292   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5439   -1.5635   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7135   -0.6570   -2.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5946   -0.3433    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6231    0.5523   -1.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7392    1.4706   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5914    0.5569   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9053    2.9845   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6720    2.6532   -0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5654    2.7525    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    1.1381    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1147    0.9430    2.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036    0.2313    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0401    2.4702    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8882    1.9379    2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.3329    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7855    0.6622    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0746    1.1023    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3095   -1.8051    1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0573   -2.0270   -0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1445   -0.4758    2.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1706   -2.5521   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635   -3.4515   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770   -3.1052    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417   -1.8670   -1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911   -1.3889   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.3047   -0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    0.4822   -2.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.1601   -2.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.6308   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  6
 20 44  1  0
 44 45  1  0
 44 46  1  0
 44 15  1  0
 25 18  1  0
 42 28  1  0
 42 23  1  0
 37 29  1  0
 35 32  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 15 70  1  6
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 19 75  1  0
 19 76  1  0
 19 77  1  0
 20 78  1  1
 21 79  1  0
 21 80  1  0
 22 81  1  0
 22 82  1  0
 24 83  1  0
 24 84  1  0
 24 85  1  0
 25 86  1  1
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  1
 29 92  1  6
 30 93  1  6
 31 94  1  0
 31 95  1  0
 31 96  1  0
 33 97  1  0
 33 98  1  0
 33 99  1  0
 35100  1  6
 36101  1  0
 36102  1  0
 38103  1  0
 38104  1  0
 38105  1  0
 39106  1  6
 40107  1  0
 41108  1  0
 41109  1  0
 43110  1  0
 43111  1  0
 43112  1  0
 45113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
M  END


  Mrv1533004201502352D          

 46 51  0  0  0  0            999 V2000
    2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2743  -14.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683  -16.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7088  -14.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3215  -13.6413    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 28 42  1  0  0  0  0
 42 43  1  0  0  0  0
 20 44  1  0  0  0  0
 15 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C5(C)OC5CC4(C)C(O)CC32C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O4/c1-10-11-12-13-14-15-16-17-18-19-35(44)45-33-23-24-38(5)30(37(33,3)4)22-25-40(7)31(38)21-20-29-36-28(2)42(9)34(46-42)27-39(36,6)32(43)26-41(29,40)8/h28-34,36,43H,10-27H2,1-9H3

> <INCHI_KEY>
FSQZSGQQFVAXEK-UHFFFAOYSA-N

> <FORMULA>
C42H72O4

> <MOLECULAR_WEIGHT>
641.034

> <EXACT_MASS>
640.543060798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
81.61919895466366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²¹.0¹⁷,¹⁹]tricosan-7-yl dodecanoate

> <ALOGPS_LOGP>
8.03

> <JCHEM_LOGP>
10.479253207666666

> <ALOGPS_LOGS>
-7.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.678850957695577

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9392705911039547

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
187.3672

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²¹.0¹⁷,¹⁹]tricosan-7-yl dodecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.005 -25.410   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      21.339 -23.100   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.674 -24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674 -29.260   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.112 -27.156   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      34.676 -29.260   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.675 -31.570   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      29.341 -32.340   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.381 -29.897   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.856 -26.716   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.133 -25.464   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   42                                             
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30   37                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   32   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   29   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   23   28   43                                             
CONECT   43   42                                                            
CONECT   44   20   15   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Value	Source
22-Hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0,.0,.0,.0,]tricosan-7-yl dodecanoic acid	Generator
22-Hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²¹.0¹⁷,¹⁹]tricosan-7-yl dodecanoic acid	Generator

Chemical Formula

C₄₂H₇₂O₄

Average Mass

641.0340 Da

Monoisotopic Mass

640.54306 Da

IUPAC Name

22-hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²¹.0¹⁷,¹⁹]tricosan-7-yl dodecanoate

Traditional Name

22-hydroxy-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²¹.0¹⁷,¹⁹]tricosan-7-yl dodecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C(C)C5(C)OC5CC4(C)C(O)CC32C)C1(C)C

InChI Identifier

InChI=1S/C42H72O4/c1-10-11-12-13-14-15-16-17-18-19-35(44)45-33-23-24-38(5)30(37(33,3)4)22-25-40(7)31(38)21-20-29-36-28(2)42(9)34(46-42)27-39(36,6)32(43)26-41(29,40)8/h28-34,36,43H,10-27H2,1-9H3

InChI Key

FSQZSGQQFVAXEK-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

Species Name	Source	Reference
Arnica lonchophylla	LOTUS Database	35616633

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
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acid ester
Oxepane
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
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	8.03	ALOGPS
logP	10.48	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	187.37 m³·mol⁻¹	ChemAxon
Polarizability	81.62 Å³	ChemAxon
Number of Rings	6	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 8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate (NP0243282)

MOL for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

3D MOL for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

3D SDF for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

3D-SDF for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

PDB for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

3D PDB for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

SMILES for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

INCHI for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

Structure for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)

3D Structure for NP0243282 (8-hydroxy-4,4,6a,6b,8a,10a,11,13b-octamethyl-hexadecahydropiceno[2,3-b]oxiren-3-yl dodecanoate)