NP-MRD: Showing NP-Card for (1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol (NP0279514)

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Record Information

Version

2.0

Created at

2022-09-09 04:55:56 UTC

Updated at

2022-09-09 04:55:57 UTC

NP-MRD ID

NP0279514

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol

Description

(25R)-5alpha-spirostan-2alpha,3beta,5alpha,6alpha-tetraol 2-O-beta-d-glucopyranoside, also known as (25R)-5α-spirostan-2α,3β,5α,6α-tetraol 2-O-β-D-glucopyranoside, belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol is found in Allium aflatunense. Based on a literature review very few articles have been published on (25r)-5alpha-spirostan-2alpha,3beta,5alpha,6alpha-tetraol 2-O-beta-d-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206552D          

 44 50  0  0  1  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0918   -1.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -3.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2929   -2.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
  4 37  1  1  0  0  0
 38 37  1  1  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -5.3326    1.7410    2.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    1.4986    0.9581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8029    0.3217    1.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5167   -0.7211    0.2035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4204   -1.5809   -0.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -1.0906    0.2556 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9180   -1.2742   -0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7128   -2.7447   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -3.0648   -1.2155 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7946   -4.4662   -1.2418 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5649    0.3144    1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6404   -1.0733    2.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419    2.0093    0.1669 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2462    2.2809   -0.4651 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352    2.3875   -0.7894 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9091    3.7431   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6385    1.8819   -0.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6065    2.3816   -0.9665 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7738   -0.4779   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5516    1.0542   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 47  1  0
  2 48  1  6
  3 49  1  1
  4 50  1  1
  5 51  1  0
  5 52  1  0
  6 53  1  1
  7 54  1  6
  8 55  1  0
  8 56  1  0
  9 57  1  6
 10 58  1  0
 12 59  1  0
 13 60  1  0
 13 61  1  0
 14 62  1  1
 15 63  1  0
 16 64  1  6
 29 76  1  0
 29 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  1
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 18 65  1  6
 20 66  1  1
 21 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  6
 26 73  1  0
 27 74  1  1
 28 75  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  1
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
M  END


  Mrv1652309092206552D          

 44 50  0  0  1  0            999 V2000
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0918   -1.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -3.5638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2929   -2.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  1  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  6 35  1  0  0  0  0
  3 35  1  0  0  0  0
 35 36  1  1  0  0  0
  4 37  1  1  0  0  0
 38 37  1  1  0  0  0
  2 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279514

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)[C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O11/c1-15-5-8-33(41-14-15)16(2)25-21(44-33)10-19-17-9-24(36)32(40)11-20(35)22(12-31(32,4)18(17)6-7-30(19,25)3)42-29-28(39)27(38)26(37)23(13-34)43-29/h15-29,34-40H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27+,28-,29-,30+,31-,32+,33-/m1/s1

> <INCHI_KEY>
SZSOLMOJQBRGCV-YLXYIRTLSA-N

> <FORMULA>
C33H54O11

> <MOLECULAR_WEIGHT>
626.784

> <EXACT_MASS>
626.366612559

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
69.56720943348405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'R,19'S)-5,7',9',13'-tetramethyl-15'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16',18',19'-triol

> <JCHEM_LOGP>
0.1801483046666652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.9483015569357

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.17019691249294

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835533234483

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
156.0367

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R,15'R,16'R,18'R,19'S)-5,7',9',13'-tetramethyl-15'-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16',18',19'-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.571  -2.971   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      25.956  -8.118   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.647  -6.742   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      28.185  -6.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.876  -5.276   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      30.413  -5.187   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      30.568  -7.850   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      26.111 -10.781   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.048  -6.825   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13   30                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   29                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   18   28                                                  
CONECT   28   27                                                            
CONECT   29   16   30                                                       
CONECT   30   29   11   31   32                                             
CONECT   31   30                                                            
CONECT   32   30    7   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    6    3   36                                             
CONECT   36   35                                                            
CONECT   37    4   38                                                       
CONECT   38   37    2   39   44                                             
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

View in JSmol

Synonyms

Value	Source
(25R)-5a-Spirostan-2a,3b,5a,6a-tetraol 2-O-b-D-glucopyranoside	Generator
(25R)-5Α-spirostan-2α,3β,5α,6α-tetraol 2-O-β-D-glucopyranoside	Generator

Chemical Formula

C₃₃H₅₄O₁₁

Average Mass

626.7840 Da

Monoisotopic Mass

626.36661 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)C[C@@H](O)[C@@H](C[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C33H54O11/c1-15-5-8-33(41-14-15)16(2)25-21(44-33)10-19-17-9-24(36)32(40)11-20(35)22(12-31(32,4)18(17)6-7-30(19,25)3)42-29-28(39)27(38)26(37)23(13-34)43-29/h15-29,34-40H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21+,22-,23-,24+,25+,26-,27+,28-,29-,30+,31-,32+,33-/m1/s1

InChI Key

SZSOLMOJQBRGCV-YLXYIRTLSA-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
Allium aflatunense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
3-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
3-beta-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary 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

154926667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol (NP0279514)

MOL for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

3D MOL for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

3D SDF for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

3D-SDF for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

PDB for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

3D PDB for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

SMILES for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

INCHI for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

Structure for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)

3D Structure for NP0279514 ((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r,15'r,16'r,18'r,19's)-5,7',9',13'-tetramethyl-15'-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16',18',19'-triol)