NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol (NP0264592)

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Record Information

Version

2.0

Created at

2022-09-08 08:10:22 UTC

Updated at

2022-09-08 08:10:23 UTC

NP-MRD ID

NP0264592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol

Description

(2S,3R,4S,5S,6S)-6-[(2R,2'S,5R,5'R)-5'-[(2R,3R,4R,5S,7S,9S,10S)-7-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-2-yl]-[2,2'-bioxolane]-5-yl]-2,3,5-trimethyloxane-2,4-diol belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6S)-6-[(2R,2'S,5R,5'R)-5'-[(2R,3R,4R,5S,7S,9S,10S)-7-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]Decan-2-yl]-[2,2'-bioxolane]-5-yl]-2,3,5-trimethyloxane-2,4-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082210102D          

 48 52  0  0  1  0            999 V2000
    3.7445    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3805   -1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390   -1.9630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4521   -2.5150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3658   -3.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -3.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4920   -3.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8276   -3.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -3.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4207   -4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896   -4.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -3.3167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9535   -3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -2.5630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2823   -1.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9769   -2.4768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6414   -1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9252   -1.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5105    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 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  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  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  6  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 28 40  1  0  0  0  0
 25 40  1  1  0  0  0
 24 41  1  0  0  0  0
 21 41  1  1  0  0  0
 19 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  1  0  0  0
 17 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
   -4.7821   -0.4148    3.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4575   -0.2493    1.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -1.1340    1.2067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0439   -1.9426    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803   -1.0084   -0.9691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7737   -0.1720   -0.6956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8944    0.4608   -2.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1351   -0.6933   -0.5862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4681   -1.5182   -1.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9643    0.4772   -0.7671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8889    1.3985    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6827   -1.3011    0.6382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1735   -2.7339    0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0863   -1.5665    0.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8604   -1.1315    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5950   -0.1406   -1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    0.2039   -0.6579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4455   -0.1836   -1.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.9083   -1.9030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0760    1.1354   -3.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.5738   -1.9146 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5280    1.7435   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    1.8463   -1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    0.4909   -0.8464 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3764    0.5285    0.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2206   -0.7655    1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401   -1.2875    1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074   -0.5564    0.1703 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8003   -0.4368    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1340    0.0972    1.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    0.5150    1.6163 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8056    0.6770    3.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5581    1.8244    1.0884 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4171   -0.4185    0.9567 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0410    0.2074   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0938   -2.5991    1.7625 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4301   -1.7839    0.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3381   -2.3453   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7172    0.7072    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911    0.3154   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415    2.0635   -1.0539 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2685    2.3049    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4769    1.7071   -0.6320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3677    2.3827   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972   -0.4570    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6294    0.2476    1.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2159   -1.4224    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5781    0.3665    3.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0491   -2.3017   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8284   -1.6269   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    0.7229   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6088    1.1340   -1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -2.3354   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5188   -0.8066   -2.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4978   -1.9464   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9431    2.0157    0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6159   -0.7597    1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8303   -3.1151   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551   -2.6931    1.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9939   -3.4159    1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6025   -1.5559    2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0602   -0.0538    1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8934   -1.5886    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    0.9163   -4.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    2.1844   -3.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    0.4603   -3.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9034    1.5393   -3.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372    2.6718   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    1.9387   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5759   -1.4356    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5839   -2.3835    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1006   -1.0472    2.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -1.0781   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2919   -0.5650    1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2050    1.2714   -0.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0036   -0.3201   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4266   -0.0123   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5329   -2.2058   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2009   -3.0595   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   -2.8778   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4084   -1.5631   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    3.0102   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    4.0422   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7853    4.2874    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7039    3.6925    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9294    1.2574    1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46108  1  0
M  END


  Mrv1652309082210102D          

 48 52  0  0  1  0            999 V2000
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    3.7445   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6715   -3.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4920   -3.1442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8276   -3.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481   -3.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4207   -4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896   -4.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1330   -3.3167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9535   -3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974   -2.5630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2823   -1.8956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5105    1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 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  1  0  0  0
 19 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  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  6  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 28 40  1  0  0  0  0
 25 40  1  1  0  0  0
 24 41  1  0  0  0  0
 21 41  1  1  0  0  0
 19 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  1  0  0  0
 17 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0264592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](C)C(C)(OC)[C@H](O)[C@@H]1C[C@H](OC)[C@H](C)[C@@]2(O[C@](C)([C@H]3CC[C@H](O3)[C@H]3CC[C@@H](O3)[C@H]3O[C@](C)(O)[C@H](C)[C@@H](O)[C@@H]3C)[C@H](OC)[C@H]2C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H64O12/c1-18-29(37)20(3)35(8,39)47-30(18)25-14-13-23(44-25)24-15-16-28(45-24)34(7)32(42-11)21(4)36(48-34)19(2)26(41-10)17-27(46-36)31(38)33(6,43-12)22(5)40-9/h18-32,37-39H,13-17H2,1-12H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33?,34+,35-,36-/m0/s1

> <INCHI_KEY>
HRLMVMVJBWJIGC-SPGZVJOMSA-N

> <FORMULA>
C36H64O12

> <MOLECULAR_WEIGHT>
688.896

> <EXACT_MASS>
688.439777501

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
77.27446282931135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-6-[(2R,2'S,5R,5'R)-5'-[(2R,3R,4R,5S,7S,9S,10S)-7-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolane]-5-yl]-2,3,5-trimethyloxane-2,4-diol

> <JCHEM_LOGP>
3.3371264786666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.009081547856862

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94994882781922

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0356945348914337

> <JCHEM_POLAR_SURFACE_AREA>
143.76000000000002

> <JCHEM_REFRACTIVITY>
175.1268

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6S)-6-[(2R,2'S,5R,5'R)-5'-[(2R,3R,4R,5S,7S,9S,10S)-7-[(1R,3S)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolane]-5-yl]-2,3,5-trimethyloxane-2,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.680  -3.231   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.990  -0.357   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.990  -3.437   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.323  -4.207   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.530  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.300  -3.231   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.840  -3.231   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.710  -2.651   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.060  -3.984   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.566  -3.664   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.711  -4.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.550  -6.226   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.956  -6.853   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.987  -5.708   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.518  -5.869   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.145  -7.276   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.676  -7.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.252  -8.917   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.061  -8.112   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.582  -6.191   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.113  -6.352   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.955  -4.784   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.860  -3.538   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.424  -4.623   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.797  -3.216   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.217  -4.375   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -1.727  -2.133   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.246   2.445   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.941   3.481   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.820   3.610   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16    5   17                                                       
CONECT   17   16   18   45   47                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21   42                                             
CONECT   20   19                                                            
CONECT   21   19   22   41                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   40                                                  
CONECT   29   28   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
CONECT   40   28   25                                                       
CONECT   41   24   21                                                       
CONECT   42   19   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   17   46                                                  
CONECT   46   45                                                            
CONECT   47   17    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₄O₁₂

Average Mass

688.8960 Da

Monoisotopic Mass

688.43978 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](C)C(C)(OC)[C@H](O)[C@@H]1C[C@H](OC)[C@H](C)[C@@]2(O[C@](C)([C@H]3CC[C@H](O3)[C@H]3CC[C@@H](O3)[C@H]3O[C@](C)(O)[C@H](C)[C@@H](O)[C@@H]3C)[C@H](OC)[C@H]2C)O1

InChI Identifier

InChI=1S/C36H64O12/c1-18-29(37)20(3)35(8,39)47-30(18)25-14-13-23(44-25)24-15-16-28(45-24)34(7)32(42-11)21(4)36(48-34)19(2)26(41-10)17-27(46-36)31(38)33(6,43-12)22(5)40-9/h18-32,37-39H,13-17H2,1-12H3/t18-,19-,20+,21+,22-,23+,24-,25+,26-,27-,28+,29-,30-,31+,32+,33?,34+,35-,36-/m0/s1

InChI Key

HRLMVMVJBWJIGC-SPGZVJOMSA-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 ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Oxane
Monosaccharide
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Hydrocarbon derivative
Alcohol
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	3.34	ChemAxon
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	143.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.13 m³·mol⁻¹	ChemAxon
Polarizability	77.27 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol (NP0264592)

MOL for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

3D MOL for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

3D SDF for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

3D-SDF for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

PDB for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

3D PDB for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

SMILES for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

INCHI for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

Structure for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)

3D Structure for NP0264592 ((2s,3r,4s,5s,6s)-6-[(2r,2's,5r,5'r)-5'-[(2r,3r,4r,5s,7s,9s,10s)-7-[(1r,3s)-1-hydroxy-2,3-dimethoxy-2-methylbutyl]-3,9-dimethoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-[2,2'-bioxolan]-5-yl]-2,3,5-trimethyloxane-2,4-diol)