NP-MRD: Showing NP-Card for [(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid (NP0198002)

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Record Information

Version

2.0

Created at

2022-09-04 16:22:16 UTC

Updated at

2022-09-04 16:22:16 UTC

NP-MRD ID

NP0198002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid

Description

[(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid 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. [(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid is found in Glinus oppositifolius. Based on a literature review very few articles have been published on [(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218222D          

 47 52  0  0  1  0            999 V2000
    7.3148    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1653    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2840    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9924   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9571   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -1.6868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6286   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4318   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -1.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5851    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
  4 10  1  0  0  0  0
 10 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  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 20 46  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
   -7.5072    1.2778    1.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7623    1.1971    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6410    1.9265   -0.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    0.2661   -0.5810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4898    0.4386   -1.9649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1772   -1.1269   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8017   -1.6473    0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9020   -0.8258   -0.5773 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0718   -1.3933   -1.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5546    0.5152   -0.3562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9048    1.6291   -1.0737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5794    2.8110   -0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5033    1.7636   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515    0.4823   -0.5258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2861    0.3404   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104   -0.7271   -0.0542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7181   -1.9782   -0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4083   -2.9918    0.4864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.8846    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -0.6051    0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7486   -0.5195    0.5289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9893   -0.9183    1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -1.4981   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997   -1.3833   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    0.0080   -0.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8465   -0.0088    0.1287 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850    0.2158   -0.8667 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5408    1.3657   -0.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5976    1.4855   -1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6676    0.4985   -1.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3912    0.1178   -2.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0607   -0.6959   -0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8422   -1.8364   -0.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4399   -2.4374    0.7895 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.7254   -3.6728    1.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   -2.8039    0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3399   -1.2917    2.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6628   -1.0037   -0.9870 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1342   -2.0095   -0.1877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275    1.0567    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.2705    1.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0305    2.3666   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.8382    0.1702 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4916    1.9574    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8948    1.9045    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.5839    0.4280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0106    0.5681    1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5151    1.2132    2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8968    0.4493    2.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1120    2.2811    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    0.6054   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    1.3667   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1803   -0.3923   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7762   -1.1330    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6982   -1.7984   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5508   -1.3982    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7010   -2.7291    0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5333   -2.3799   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -1.6775   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505   -0.8120   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220    0.7226    0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    1.5525   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283    3.5305   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    2.2568    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    2.5012   -1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325    0.8463   -2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.6789   -2.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.8984   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -0.6031    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -2.3531   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -2.8615    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388   -2.1355    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609   -2.7239   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180   -0.6169   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -1.1263    2.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -1.8980    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6059   -0.2338    2.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582   -1.3405   -1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585   -2.5492   -0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4041   -1.8738    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433   -1.9951   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2837    0.3667   -1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1447   -0.4631   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8938    0.4400    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    1.3730    2.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    2.3091   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    2.6562   -1.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    3.1974    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473    0.9548   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9527    2.9098    0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    1.9400    1.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    2.6691    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    2.2823   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -0.4019    2.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052    1.1902    2.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    1.0603    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  4  2  1  1
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 37  1  0
 34 35  2  0
 34 36  2  0
 32 38  1  0
 38 39  1  0
 25 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 10  4  1  0
 46 14  1  0
 16  8  1  0
 46 20  1  0
 43 21  1  0
 38 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  1
 11 62  1  6
 12 63  1  0
 13 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  1
 17 70  1  6
 18 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  6
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 25 82  1  6
 27 83  1  6
 29 84  1  0
 29 85  1  0
 30 86  1  1
 31 87  1  0
 32 88  1  1
 37 89  1  0
 38 90  1  6
 39 91  1  0
 41 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  6
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 47103  1  0
 47104  1  0
 47105  1  0
M  END


  Mrv1652309042218222D          

 47 52  0  0  1  0            999 V2000
    7.3148    1.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    0.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1653    1.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1403    0.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -0.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    0.3498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4920   -0.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2623    1.0579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8607    1.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2840    2.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0358    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    1.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2109    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141    0.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5908   -0.3458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9924   -1.0665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   -0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5394    0.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9410   -0.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    0.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9353    0.4376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -0.2705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9571   -0.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3804   -1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2053   -1.6868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6286   -2.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -0.9661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4318   -0.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8551   -1.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -2.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5632   -1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5851    0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4580    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685    1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378    1.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5611    1.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    1.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7139    1.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  1  0  0  0
  4 10  1  0  0  0  0
 10 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  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 20 46  1  0  0  0  0
 14 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0198002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)[C@]1(C)CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4OC[C@H](O)[C@H](OS(O)(=O)=O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,31+,32+,33+,34-,35-/m1/s1

> <INCHI_KEY>
JSYXOTDTFUFIKN-AVMVVDOCSA-N

> <FORMULA>
C35H58O11S

> <MOLECULAR_WEIGHT>
686.9

> <EXACT_MASS>
686.369983862

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.02847857678394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
1.591535194811643

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.285130336673475

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.652389013790458

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2391240902234847

> <JCHEM_POLAR_SURFACE_AREA>
180.04999999999998

> <JCHEM_REFRACTIVITY>
171.3522

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.654   2.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.864   1.608   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.614   0.263   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.324   1.632   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.509   3.161   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.462   0.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.046  -0.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.033   0.653   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.385  -0.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.823   1.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.073   3.320   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.864   4.642   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.534   3.343   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.743   2.022   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.994   3.367   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.493   0.676   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.703  -0.645   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.452  -1.991   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.163  -0.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.413   0.723   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   0.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.623  -0.599   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.083  -0.575   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.543  -0.552   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.206   0.793   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.746   0.817   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.536  -0.505   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.787  -1.850   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.577  -3.172   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.117  -3.149   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.907  -4.470   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.866  -1.803   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.406  -1.780   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      -7.196  -3.102   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0      -7.986  -4.424   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.518  -2.312   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.874  -3.892   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.076  -0.482   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.826   0.864   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.584   2.115   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.855   2.664   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.875   3.628   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.124   2.092   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.914   3.414   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.454   3.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.204   2.045   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.066   3.579   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   10                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   16                                             
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   46                                             
CONECT   15   14                                                            
CONECT   16   14    8   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20   22   23   43                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   32   27   39                                                  
CONECT   39   38                                                            
CONECT   40   25   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   21   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   20   14   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonate	Generator
[(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulphonate	Generator
[(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₃₅H₅₈O₁₁S

Average Mass

686.9000 Da

Monoisotopic Mass

686.36998 Da

IUPAC Name

[(2R,3R,4S,5S)-2-{[(1R,2R,4S,5R,6R,9R,10R,11R,13R,14R,17S,19R)-6-acetyl-4,11-dihydroxy-1,2,6,9,14,18,18-heptamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)[C@]1(C)CC[C@@]2(C)[C@H]1[C@@H](O)C[C@]1(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O[C@H]4OC[C@H](O)[C@H](OS(O)(=O)=O)[C@H]4O)C(C)(C)[C@@H]3CC[C@@]12C

InChI Identifier

InChI=1S/C35H58O11S/c1-18(36)31(4)13-14-33(6)27(31)20(38)16-35(8)28(33)19(37)15-23-32(5)11-10-24(30(2,3)22(32)9-12-34(23,35)7)45-29-25(40)26(21(39)17-44-29)46-47(41,42)43/h19-29,37-40H,9-17H2,1-8H3,(H,41,42,43)/t19-,20+,21+,22+,23-,24+,25-,26+,27+,28-,29-,31+,32+,33+,34-,35-/m1/s1

InChI Key

JSYXOTDTFUFIKN-AVMVVDOCSA-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
Mollugo oppositifolia	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

Steroidal glycoside
20-oxosteroid
7-hydroxysteroid
Oxosteroid
Hydroxysteroid
12-hydroxysteroid
O-glycosyl compound
Glycosyl compound
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Oxane
Monosaccharide
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.59	ChemAxon
pKa (Strongest Acidic)	-1.7	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	171.35 m³·mol⁻¹	ChemAxon
Polarizability	75.03 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

552305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

636541

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid (NP0198002)

MOL for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

3D MOL for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

3D SDF for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

3D-SDF for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

PDB for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

3D PDB for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

SMILES for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

INCHI for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

Structure for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)

3D Structure for NP0198002 ([(2r,3r,4s,5s)-2-{[(3r,3ar,4s,5ar,5br,7ar,9s,11ar,11br,13r,13ar,13br)-3-acetyl-4,13-dihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-tetradecahydro-1h-cyclopenta[a]chrysen-9-yl]oxy}-3,5-dihydroxyoxan-4-yl]oxidanesulfonic acid)