NP-MRD: Showing NP-Card for (2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0254620)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 18:50:23 UTC

Updated at

2022-09-07 18:50:23 UTC

NP-MRD ID

NP0254620

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid

Description

(2R)-6-methyl-5-methylidene-2-[(2S,7R,9S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]heptanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid is found in Laetiporus sulphureus. Based on a literature review very few articles have been published on (2R)-6-methyl-5-methylidene-2-[(2S,7R,9S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]heptanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220502D          

 46 50  0  0  1  0            999 V2000
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4667   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1711   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -4.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5211   -4.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -4.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0031   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -5.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7903   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1493   -1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013   -1.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5083   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -0.5521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9984    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -0.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3845    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2804   -0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 14 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
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    5.7556    3.7615    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8843    2.8496    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    2.1192   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    0.6847    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -0.2433   -0.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1787   -1.6249   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022   -2.0198    0.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937   -2.5039   -1.1758 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.0129    0.4630 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7095    1.3074    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260    0.9569   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662   -0.2355    0.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1176    0.1731    2.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -1.0286    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120   -2.3556    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -2.9874    1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.2297    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -1.0308    0.2908 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0378   -1.3175   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9683   -3.2798   -0.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4422   -3.7257   -1.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -4.5660    0.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3807   -5.2198    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -4.8758   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288   -5.7151   -1.5083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3518   -3.4333   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6857   -3.1568   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5077   -3.1237   -2.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -2.6228   -0.2245 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1000   -1.2635   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777   -0.4333    0.2703 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4576    0.8904   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2884    1.6709    0.7867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3322    2.0436   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1408    3.1657   -0.8014 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4840    2.8162   -2.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213    3.8974   -3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319    3.7082   -0.8242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7793    4.9248   -1.5247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    3.9931    0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0499    4.4366    0.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    2.8037    1.5030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5708    3.1786    2.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842    2.7006   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8717    1.3664   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1588    3.7289    0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5811    4.3674    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    3.9179    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114    2.4994    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4251    2.3535   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6826    0.3541   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1342    0.4276    1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367   -0.0049   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890   -2.6453   -1.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -0.1040    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0881    1.7350   -0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    1.9949    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330    1.8485    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    0.7943   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.0124    2.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.2744    2.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -0.2193    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -3.1296    2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2986   -4.0022    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -2.9395    0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7760   -1.9282    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510   -1.2013   -1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -2.3131   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5294   -0.5045   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -4.6849   -1.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -3.9830   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046   -3.0013   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770   -5.2502    0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7873   -4.3029    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -6.3342    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -4.8892    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2974   -2.4172   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -2.8251    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2874   -4.0929   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764   -2.9640   -2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1948   -4.0201   -2.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8605   -2.2963   -2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -2.4460    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -1.2400   -1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -0.8900   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -0.5637    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732    0.9885    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    4.0149   -0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    2.3232   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7156    2.0489   -2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9201    4.6242   -2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027    3.0170   -1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294    5.6548   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    4.8245    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    4.9999    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489    2.5385    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004    2.4128    2.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0938    2.8759   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    0.7331   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9646    1.5853    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5429    0.8476    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    4.7563    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    3.6527   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3883    3.5678    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 44  1  0
 44 46  1  0
 44  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  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
  5  6  1  0
  6  8  1  0
  6  7  2  0
 18  9  1  0
 29 20  1  0
 42 33  1  0
 18 12  1  0
 31 14  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 44 98  1  0
 46102  1  0
 46103  1  0
 46104  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  6
  9 55  1  1
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 21 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  0
 23 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 28 82  1  0
 29 83  1  1
 30 84  1  0
 30 85  1  0
 31 86  1  1
 33 87  1  1
 35 88  1  1
 36 89  1  0
 36 90  1  0
 37 91  1  0
 38 92  1  6
 39 93  1  0
 40 94  1  1
 41 95  1  0
 42 96  1  1
 43 97  1  0
  8 54  1  0
M  END


  Mrv1652309072220502D          

 46 50  0  0  1  0            999 V2000
    2.4774   -3.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4774   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340   -4.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3340   -5.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -5.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805   -3.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4667   -3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1711   -2.9501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932   -3.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -4.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -5.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -4.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5211   -4.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -4.7452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0031   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100   -5.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6170   -5.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -5.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -5.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141   -4.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7311   -4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -4.1321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8522   -3.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -3.1760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7903   -2.3913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -1.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1493   -1.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013   -1.3367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5083   -1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0603   -0.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4464   -0.5521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9984    0.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394   -0.3805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3845    0.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.9936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2804   -0.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -4.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9063   -3.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -5.1326    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  1  0  0  0  0
 14 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
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(32(43)44)22-11-16-37(8)28-23(12-15-36(22,37)7)35(6)14-13-27(39)34(4,5)26(35)17-24(28)45-33-31(42)30(41)29(40)25(18-38)46-33/h19,21-22,24-26,29-31,33,38,40-42H,3,9-18H2,1-2,4-8H3,(H,43,44)/t21-,22-,24+,25-,26+,29-,30+,31-,33-,35-,36-,37+/m1/s1

> <INCHI_KEY>
JKVGGNOEBKONBL-WQYLVTHCSA-N

> <FORMULA>
C37H58O9

> <MOLECULAR_WEIGHT>
646.862

> <EXACT_MASS>
646.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.10392742171113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-6-methyl-5-methylidene-2-[(2S,7R,9S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

> <JCHEM_LOGP>
4.549231697666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210095667879624

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.596663654701061

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083684403381

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
172.81860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-methyl-5-methylidene-2-[(2S,7R,9S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

> <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       4.624  -5.731   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.624  -7.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.291  -8.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.957  -7.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.623  -8.041   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.623  -9.581   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.957 -10.351   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.710 -10.351   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.710  -7.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.871  -5.739   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.378  -5.419   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.148  -6.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.053  -5.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.654  -7.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.130  -8.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.099  -9.682   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.593  -9.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.117  -7.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.973  -8.928   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.636  -8.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.606 -10.002   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.112 -10.322   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.618 -10.643   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.649  -9.498   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -11.155  -9.818   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -9.173  -8.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.698  -7.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.227  -6.494   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.667  -7.713   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.191  -6.249   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.684  -5.928   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.209  -4.464   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.239  -3.319   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.745  -3.640   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.776  -2.495   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.282  -2.815   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -11.313  -1.671   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.300  -1.031   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -9.330   0.114   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.794  -0.710   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.318   0.754   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.763  -1.855   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.257  -1.535   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.958  -8.041   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.292  -7.271   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.958  -9.581   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   31                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   12   19                                             
CONECT   19   18                                                            
CONECT   20   15   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   14   32                                                  
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    2   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2R)-6-Methyl-5-methylidene-2-[(2S,7R,9S,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxo-9-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]heptanoate	Generator

Chemical Formula

C₃₇H₅₈O₉

Average Mass

646.8620 Da

Monoisotopic Mass

646.40808 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C37H58O9/c1-19(2)20(3)9-10-21(32(43)44)22-11-16-37(8)28-23(12-15-36(22,37)7)35(6)14-13-27(39)34(4,5)26(35)17-24(28)45-33-31(42)30(41)29(40)25(18-38)46-33/h19,21-22,24-26,29-31,33,38,40-42H,3,9-18H2,1-2,4-8H3,(H,43,44)/t21-,22-,24+,25-,26+,29-,30+,31-,33-,35-,36-,37+/m1/s1

InChI Key

JKVGGNOEBKONBL-WQYLVTHCSA-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
Laetiporus sulphureus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid acid
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
Steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Medium-chain fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Oxane
Monosaccharide
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
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	4.55	ChemAxon
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.82 m³·mol⁻¹	ChemAxon
Polarizability	73.1 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

163028267

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0254620)

MOL for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D MOL for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D SDF for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D-SDF for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

PDB for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D PDB for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

SMILES for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

INCHI for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

Structure for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D Structure for NP0254620 ((2r)-2-[(1r,3ar,4s,5ar,9as,11ar)-3a,6,6,9a,11a-pentamethyl-7-oxo-4-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,5ah,8h,9h,10h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)