NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0255855)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 20:29:47 UTC

Updated at

2022-09-07 20:29:47 UTC

NP-MRD ID

NP0255855

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate

Description

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4R,5S,9R,10S,12S,13S)-5,9-dimethyl-14-methylidene-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylate belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4R,5S,9R,10S,12S,13S)-5,9-dimethyl-14-methylidene-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecane-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222292D          

 45 50  0  0  1  0            999 V2000
    0.0435   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7638    0.5954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    0.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207    2.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0854    3.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    3.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7462    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    4.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    3.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2092    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    2.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2799    1.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8876    1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6431   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5221   -2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -2.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4353   -3.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -3.4300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6514   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.8025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7228   -2.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1717   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.8747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4507   -1.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
  4 45  1  1  0  0  0
M  END

     RDKit          3D

 95100  0  0  0  0  0  0  0  0999 V2000
   -3.6939    0.1332    3.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.8041    2.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6944   -1.3251    3.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0511   -1.6229    2.0520 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1565   -2.4490    2.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -1.7534    1.9015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   -0.2658    1.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5720    0.4725    1.8096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9602    0.6343    3.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -0.1509    1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232   -0.8409    1.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -0.0444   -0.1381 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -0.6149   -0.7802 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9825    0.5028   -1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    0.1064   -1.6464 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0791    1.3371   -1.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    2.2435   -2.6964 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -0.6286   -2.9669 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3132   -1.1479   -3.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.7848   -2.7026 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9009   -2.5255   -3.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.3685   -2.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1493   -2.5374   -1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    1.9342    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.2721    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.4685    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3410   -0.0044    0.6834 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6056   -0.7714   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -0.4123    1.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9714   -0.5303   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3975   -0.7009    0.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9628    0.5342    0.6043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603    0.7500   -0.2048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8187    1.7615   -1.1546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958    1.4693   -2.2034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2490    2.1191   -3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9648    1.6392   -3.8200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0661    1.9025   -1.7789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9520    1.4595   -2.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4395    1.2116   -0.5077 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4618    1.9288    0.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177    1.1106    0.5012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7189    0.1070    1.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577   -1.5503    1.6986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1915   -2.5221    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6554    0.5129    3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.5902    4.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.6214    4.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9091   -2.2927    3.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535   -3.3737    1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291   -2.8265    3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -2.1266    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529   -2.0024    2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    0.0451    2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1558   -0.4103    3.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.9802    3.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    1.2790    3.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8545   -1.2155   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855   -0.5472   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3009    1.8289   -0.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820    1.0669   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080    3.0241   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7294    0.0402   -3.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819   -2.0854   -3.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6678   -2.4759   -2.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233   -2.2921   -4.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2621   -0.7763   -2.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884   -3.3043   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9981    2.6280    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7055    2.0036    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170    2.0451    2.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    3.3360    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7176    1.6973   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    1.8695    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -0.3087   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -1.8350   -0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305   -0.7444   -0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113    0.4668    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.4386   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6633   -1.2962   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -1.2587   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.1888   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6807    0.3482   -2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9305    1.7731   -4.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323    3.2164   -3.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    0.6594   -3.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0742    3.0055   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5183    2.2097   -3.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7929    0.1845   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5422    1.6621    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655    2.0853    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771    0.5493    2.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3024   -2.0916    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0373   -2.8623    0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3986   -3.3517    2.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 28  1  6
 27 26  1  0
 26 25  1  0
 25 24  1  0
 24  8  1  0
  8  9  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  4  5  1  1
  4 45  1  0
 45 44  1  0
 44 31  1  0
 31 30  1  0
 30 29  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 44  2  1  0
  2  1  2  3
  2  3  1  0
  8 10  1  6
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
  7 27  1  0
 29  4  1  0
 42 33  1  0
 22 13  1  0
 29 27  1  0
  3  4  1  0
 28 75  1  0
 28 76  1  0
 28 77  1  0
 26 73  1  0
 26 74  1  0
 25 71  1  0
 25 72  1  0
 24 69  1  0
 24 70  1  0
  9 55  1  0
  9 56  1  0
  9 57  1  0
  7 54  1  1
  6 52  1  0
  6 53  1  0
  5 50  1  0
  5 51  1  0
 45 94  1  0
 45 95  1  0
 44 93  1  1
 31 81  1  6
 30 79  1  0
 30 80  1  0
 29 78  1  1
 33 82  1  6
 35 83  1  6
 36 84  1  0
 36 85  1  0
 37 86  1  0
 38 87  1  1
 39 88  1  0
 40 89  1  6
 41 90  1  0
 42 91  1  1
 43 92  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
 13 58  1  1
 15 59  1  1
 16 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  6
 19 64  1  0
 20 65  1  1
 21 66  1  0
 22 67  1  6
 23 68  1  0
M  END


  Mrv1652309072222292D          

 45 50  0  0  1  0            999 V2000
    0.0435   -0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    0.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5946    0.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582    0.4175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7638    0.5954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4487    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914    0.6566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246    1.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1207    2.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0854    3.1293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7816    3.5720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7462    4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4424    4.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5131    3.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2092    3.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    2.3663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2799    1.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8876    1.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3206   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0719   -0.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7095   -0.3691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4700   -1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -0.5708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6431   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5221   -2.3520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -2.5022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4353   -3.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759   -3.4300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6514   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.8025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7228   -2.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -2.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1717   -1.3975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -1.8747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4507   -1.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -0.9152    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8140   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 43  1  1  0  0  0
 31 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  1  0  0  0
  4 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0255855

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CCC[C@@](C)([C@@H]1CC[C@]13C[C@H]([C@H](C[C@H]21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H50O13/c1-14-10-32-8-5-19-30(2,6-4-7-31(19,3)29(41)45-28-26(40)24(38)22(36)18(13-34)44-28)20(32)9-16(15(14)11-32)42-27-25(39)23(37)21(35)17(12-33)43-27/h15-28,33-40H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28-,30-,31-,32-/m0/s1

> <INCHI_KEY>
PULGNYAZZAVYNC-CWOVQFGUSA-N

> <FORMULA>
C32H50O13

> <MOLECULAR_WEIGHT>
642.739

> <EXACT_MASS>
642.32514167

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.14024413195104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4R,5S,9R,10S,12S,13S)-5,9-dimethyl-14-methylidene-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_LOGP>
-0.539837771666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.424227562484297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.902255241395903

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083544126652

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
153.80060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4R,5S,9R,10S,12S,13S)-5,9-dimethyl-14-methylidene-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.081  -0.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.599  -0.263   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.761   0.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.273   0.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.843   1.624   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.354   1.935   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.389   0.779   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.892   1.111   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.304   2.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.192   1.938   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      11.557   1.226   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      10.126   3.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.425   4.303   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.359   5.841   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.659   6.668   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.593   8.206   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.892   9.033   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.024   5.956   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      15.324   6.782   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.090   4.417   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.456   3.705   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.791   3.591   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.857   2.052   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.932  -0.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.468  -1.493   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.964  -1.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.924  -0.689   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.477  -2.163   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.392  -1.066   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.934  -2.642   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.356  -2.939   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.841  -4.390   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.327  -4.671   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.813  -6.122   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.702  -6.403   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.216  -7.854   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.216  -9.025   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.702  -5.231   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.216  -5.512   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.187  -3.780   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.187  -2.609   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.327  -3.499   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.841  -2.048   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.310  -1.708   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.386  -0.839   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   29   45                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9   10   24                                             
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24    8   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26    7   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    4   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   33   43                                                  
CONECT   43   42                                                            
CONECT   44   31    2   45                                                  
CONECT   45   44    4                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4R,5S,9R,10S,12S,13S)-5,9-dimethyl-14-methylidene-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0,.0,]hexadecane-5-carboxylic acid	Generator

Chemical Formula

C₃₂H₅₀O₁₃

Average Mass

642.7390 Da

Monoisotopic Mass

642.32514 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@]12CCC[C@@](C)([C@@H]1CC[C@]13C[C@H]([C@H](C[C@H]21)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=C)C3)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C32H50O13/c1-14-10-32-8-5-19-30(2,6-4-7-31(19,3)29(41)45-28-26(40)24(38)22(36)18(13-34)44-28)20(32)9-16(15(14)11-32)42-27-25(39)23(37)21(35)17(12-33)43-27/h15-28,33-40H,1,4-13H2,2-3H3/t15-,16-,17+,18+,19+,20+,21+,22+,23-,24-,25+,26+,27+,28-,30-,31-,32-/m0/s1

InChI Key

PULGNYAZZAVYNC-CWOVQFGUSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Steviol glycosides

Alternative Parents

Substituents

Steviol glycoside
Diterpenoid
Kaurane diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
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
logP	-0.54	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	153.8 m³·mol⁻¹	ChemAxon
Polarizability	67.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162995140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate (NP0255855)

MOL for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D MOL for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D SDF for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D-SDF for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

PDB for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D PDB for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

SMILES for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

INCHI for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

Structure for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)

3D Structure for NP0255855 ((2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1r,4r,5s,9r,10s,12s,13s)-5,9-dimethyl-14-methylidene-12-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate)