NP-MRD: Showing NP-Card for (1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol (NP0207696)

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Record Information

Version

2.0

Created at

2022-09-05 04:24:40 UTC

Updated at

2022-09-05 04:24:40 UTC

NP-MRD ID

NP0207696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol

Description

(24R)-24-(alpha-D-Glucopyranosyloxy)-27-nor-5alpha-cholestane-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha-octaol, also known as (24R)-24-(α-D-glucopyranosyloxy)-27-nor-5α-cholestane-3β,4β,5α,6α,7β,8β,14α,15α-octaol, belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol is found in Archaster typicus. Based on a literature review very few articles have been published on (24R)-24-(alpha-D-Glucopyranosyloxy)-27-nor-5alpha-cholestane-3beta,4beta,5alpha,6alpha,7beta,8beta,14alpha,15alpha-octaol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206242D          

 46 50  0  0  1  0            999 V2000
    1.8575   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4052   -4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    1.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1679    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    3.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3634    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    4.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    3.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2711    3.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    2.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2838    2.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    1.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6621    1.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
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 23 25  1  0  0  0  0
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 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 18 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  6  0  0  0
  3 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END

     RDKit          3D

102106  0  0  0  0  0  0  0  0999 V2000
    5.3629   -3.6595    0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358   -2.4218    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -1.2883    1.5718 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1788   -1.4377    1.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524   -2.4568    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -2.5087    1.3811 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7917   -2.8136    2.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -1.3919    0.7131 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2448    3.0536    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1749    2.6292   -0.2605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3355    1.9897    0.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5567    1.8506   -1.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2888    0.6665   -1.6293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1004    1.5559   -1.1446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4048    2.7689   -1.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6276    0.6400   -2.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9198    1.2237   -3.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
  6  8  1  0
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  9 10  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  6
  3 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 14  8  1  0
 33 18  1  0
 45 36  1  0
 33 12  1  0
 27 19  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  1
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  6
  7 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  1
  9 62  1  0
  9 63  1  0
 10 64  1  6
 11 65  1  0
 13 66  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  0
 17 73  1  0
 18 74  1  6
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 23 82  1  6
 24 83  1  0
 25 84  1  6
 26 85  1  0
 28 86  1  0
 29 87  1  6
 30 88  1  0
 31 89  1  6
 32 90  1  0
 34 91  1  0
 36 92  1  1
 38 93  1  6
 39 94  1  0
 39 95  1  0
 40 96  1  0
 41 97  1  1
 42 98  1  0
 43 99  1  6
 44100  1  0
 45101  1  1
 46102  1  0
M  END


  Mrv1652309052206242D          

 46 50  0  0  1  0            999 V2000
    1.8575   -0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339    0.2121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4052   -4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3895   -1.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7464   -4.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385    1.6276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1679    2.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1430    3.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3634    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    4.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9602    3.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2711    3.9202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4666    2.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2838    2.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1557    1.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6621    1.0892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 18 33  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  6  0  0  0
  3 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0207696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@]2(O)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@]3(O)[C@@H](O)[C@H](O)[C@@]21O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O14/c1-5-15(45-27-23(38)22(37)21(36)18(13-33)46-27)7-6-14(2)16-12-20(35)32(44)28(16,3)11-9-19-29(4)10-8-17(34)24(39)31(29,43)26(41)25(40)30(19,32)42/h14-27,33-44H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+/m1/s1

> <INCHI_KEY>
KBGOEOCCBXLFJU-VQEIPXLDSA-N

> <FORMULA>
C32H56O14

> <MOLECULAR_WEIGHT>
664.786

> <EXACT_MASS>
664.367006483

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
70.77165359428122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6S,7S,8S,9S,10R,11R,12S,14R,15R)-2,15-dimethyl-14-[(2R,5R)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5,6,7,8,9,10,11,12-octol

> <JCHEM_LOGP>
-2.8461274500000004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.171188620877572

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.705247787823364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786190631735156

> <JCHEM_POLAR_SURFACE_AREA>
261.21999999999997

> <JCHEM_REFRACTIVITY>
158.48400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6S,7S,8S,9S,10R,11R,12S,14R,15R)-2,15-dimethyl-14-[(2R,5R)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5,6,7,8,9,10,11,12-octol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       3.467  -0.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.522   0.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.997   0.396   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.623  -8.771   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.158  -7.782   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.594  -3.453   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.376  -8.820   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.860  -8.549   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.724  -7.984   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.051   1.612   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.632   3.038   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.313   4.254   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.267   5.681   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.678   6.896   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.098   8.323   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.792   5.891   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.373   7.318   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.738   4.675   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.263   4.886   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.157   3.249   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.103   2.033   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   33                                             
CONECT   13   12                                                            
CONECT   14   12    8   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   33                                                  
CONECT   19   18   20   21   27                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   18   12   34                                             
CONECT   34   33                                                            
CONECT   35    3   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(24R)-24-(a-D-Glucopyranosyloxy)-27-nor-5a-cholestane-3b,4b,5a,6a,7b,8b,14a,15a-octaol	Generator
(24R)-24-(Α-D-glucopyranosyloxy)-27-nor-5α-cholestane-3β,4β,5α,6α,7β,8β,14α,15α-octaol	Generator

Chemical Formula

C₃₂H₅₆O₁₄

Average Mass

664.7860 Da

Monoisotopic Mass

664.36701 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H](CC[C@@H](C)[C@H]1C[C@H](O)[C@]2(O)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)[C@H](O)[C@]3(O)[C@@H](O)[C@H](O)[C@@]21O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H56O14/c1-5-15(45-27-23(38)22(37)21(36)18(13-33)46-27)7-6-14(2)16-12-20(35)32(44)28(16,3)11-9-19-29(4)10-8-17(34)24(39)31(29,43)26(41)25(40)30(19,32)42/h14-27,33-44H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19-,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31+,32+/m1/s1

InChI Key

KBGOEOCCBXLFJU-VQEIPXLDSA-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
Archaster typicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Hexahydroxy bile acid, alcohol, or derivatives
Steroidal glycoside
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Diterpenoid
3-hydroxysteroid
4-hydroxysteroid
14-hydroxysteroid
6-hydroxysteroid
15-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
3-beta-hydroxysteroid
7-alpha-hydroxysteroid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Primary alcohol
Organic oxygen compound
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

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

102049433

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol (NP0207696)

MOL for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

3D MOL for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

3D SDF for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

3D-SDF for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

PDB for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

3D PDB for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

SMILES for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

INCHI for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

Structure for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)

3D Structure for NP0207696 ((1r,3s,3ar,3br,4s,5s,5as,6s,7s,9ar,9br,11ar)-9a,11a-dimethyl-1-[(2r,5r)-5-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-dodecahydrocyclopenta[a]phenanthren-3,3a,3b,4,5,5a,6,7-octol)