NP-MRD: Showing NP-Card for (1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate (NP0148526)

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Record Information

Version

2.0

Created at

2022-09-02 04:17:23 UTC

Updated at

2022-09-02 04:17:23 UTC

NP-MRD ID

NP0148526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate

Description

(1R,4S)-4-[(2R,4aS,6S,8aR)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate is found in Laurencia thyrsifera. Based on a literature review very few articles have been published on (1R,4S)-4-[(2R,4aS,6S,8aR)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022206172D          

 47 50  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.5505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1333    2.3257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3730   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.5105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9391   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   -0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  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  6  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  8  1  1  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  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  1  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 35  5  1  1  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 47  1  0  0  0  0
 35 47  1  0  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
    7.0164   -2.6801   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8698   -2.2689   -1.7192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -2.6321   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8139   -1.5160   -2.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6962   -1.1489   -1.2589 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4813   -1.5834   -1.9578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1245   -1.4883   -1.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6327   -2.2806   -0.2878 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5316    0.6062    1.4011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0032    0.9843    1.6644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5487   -0.2227    2.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    2.1593    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5628    3.4136    1.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8762    2.9992    1.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1197    2.5901    2.6628 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.6896    1.8668    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131    2.4966   -1.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9817    1.0392    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5755    1.1209    0.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8586    1.6393    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    1.2073    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -0.2297   -0.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6069   -0.2590   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -0.6401    0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    0.3573   -1.1791 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7502    1.0016   -2.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1606    1.3652    0.4177 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3535    2.2873    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4032    3.2578   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3744   -1.9919    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1647   -6.1198   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -6.0044   -1.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5508   -2.7586   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0801   -0.7164    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  5 35  1  0
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 34 14  1  0
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 32 17  1  0
  1 48  1  0
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  1 50  1  0
  5 51  1  1
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  9 56  1  0
  9 57  1  0
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 12 59  1  0
 12 60  1  0
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 14 62  1  6
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 16 65  1  0
 16 66  1  0
 17 67  1  1
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 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 33 87  1  0
 33 88  1  0
 33 89  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  6
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 36 90  1  0
 36 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 39 97  1  1
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 45104  1  0
 45105  1  0
 45106  1  0
M  END


  Mrv1652309022206172D          

 47 50  0  0  1  0            999 V2000
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4125   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    1.5505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1333    2.3257    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3815    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3730   -0.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1934   -2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0139   -2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -1.5105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9391   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2747   -1.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   -0.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5327    0.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1116    0.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  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  6  0  0  0
  8 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14  8  1  1  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  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  1  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 35  5  1  1  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 39 47  1  0  0  0  0
 35 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H](CC[C@](C)(OC(C)=O)[C@H]1CC[C@@H]2O[C@@H](CC[C@@]2(C)O1)[C@@]1(C)CC[C@H](Br)C(C)(C)O1)[C@@]1(C)CC[C@@H](O1)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H59BrO10/c1-22(38)41-28(34(9)19-15-26(45-34)32(6,7)43-23(2)39)16-21-35(10,44-24(3)40)30-13-12-27-33(8,46-30)20-17-29(42-27)36(11)18-14-25(37)31(4,5)47-36/h25-30H,12-21H2,1-11H3/t25-,26+,27-,28+,29-,30+,33+,34+,35-,36+/m0/s1

> <INCHI_KEY>
XAJJUEHMJGKPKD-WLXKCOOASA-N

> <FORMULA>
C36H59BrO10

> <MOLECULAR_WEIGHT>
731.762

> <EXACT_MASS>
730.329161

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.87373190397798

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S)-4-[(2R,4aS,6S,8aR)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.401471247666667

> <ALOGPS_LOGS>
-6.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6187244857622933

> <JCHEM_POLAR_SURFACE_AREA>
115.82000000000001

> <JCHEM_REFRACTIVITY>
177.84400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S)-4-[(2R,4aS,6S,8aR)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -1.746   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.770  -4.414   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -5.747   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.770  -7.081   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.540  -5.747   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.529  -1.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.012   1.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.539   2.627   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.055   2.894   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       9.582   4.341   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0      10.045   1.715   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.035   2.894   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.379   0.945   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.519   0.267   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.430  -1.834   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.961  -4.487   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.493  -4.326   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.813  -2.820   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.220  -2.193   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.593  -0.786   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.846  -3.600   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.627  -1.567   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.788  -0.035   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.194   0.591   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.542   0.870   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.479  -2.050   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   14                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20                                                       
CONECT   30   19   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   17   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   14                                                       
CONECT   35    5   36   37   47                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   39   35                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
(1R,4S)-4-[(2R,4AS,6S,8ar)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetic acid	Generator

Chemical Formula

C₃₆H₅₉BrO₁₀

Average Mass

731.7620 Da

Monoisotopic Mass

730.32916 Da

IUPAC Name

Traditional Name

(1R,4S)-4-[(2R,4aS,6S,8aR)-6-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2R,5R)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H](CC[C@](C)(OC(C)=O)[C@H]1CC[C@@H]2O[C@@H](CC[C@@]2(C)O1)[C@@]1(C)CC[C@H](Br)C(C)(C)O1)[C@@]1(C)CC[C@@H](O1)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C36H59BrO10/c1-22(38)41-28(34(9)19-15-26(45-34)32(6,7)43-23(2)39)16-21-35(10,44-24(3)40)30-13-12-27-33(8,46-30)20-17-29(42-27)36(11)18-14-25(37)31(4,5)47-36/h25-30H,12-21H2,1-11H3/t25-,26+,27-,28+,29-,30+,33+,34+,35-,36+/m0/s1

InChI Key

XAJJUEHMJGKPKD-WLXKCOOASA-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
Laurencia thyrsifera	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
Tricarboxylic acid or derivatives
Oxane
Tetrahydrofuran
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organobromide
Organohalogen compound
Alkyl halide
Alkyl bromide
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	6.03	ALOGPS
logP	5.4	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	115.82 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.84 m³·mol⁻¹	ChemAxon
Polarizability	76.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162958583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate (NP0148526)

MOL for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

3D MOL for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

3D SDF for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

3D-SDF for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

PDB for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

3D PDB for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

SMILES for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

INCHI for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

Structure for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)

3D Structure for NP0148526 ((1r,4s)-4-[(2r,4as,6s,8ar)-6-[(2r,5s)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2h-pyrano[3,2-b]pyran-2-yl]-4-(acetyloxy)-1-[(2r,5r)-5-[2-(acetyloxy)propan-2-yl]-2-methyloxolan-2-yl]pentyl acetate)