NP-MRD: Showing NP-Card for (1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate (NP0269084)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-08 14:24:40 UTC

Updated at

2022-09-08 14:24:40 UTC

NP-MRD ID

NP0269084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate

Description

Lupa-20(29)-ene-3beta,16beta-diol 3-tetradecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. It was first documented in 2022 (PMID: 36104165). Based on a literature review a significant number of articles have been published on Lupa-20(29)-ene-3beta,16beta-diol 3-tetradecanoate (PMID: 36104164) (PMID: 36104163) (PMID: 36104162) (PMID: 36104161).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216242D          

 47 51  0  0  1  0            999 V2000
   -6.1334    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5564   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3731   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 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  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 14 47  1  0  0  0  0
 47  4  1  6  0  0  0
  7 47  1  0  0  0  0
M  END

     RDKit          3D

123127  0  0  0  0  0  0  0  0999 V2000
   -7.8104    2.6091    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4243    1.9555   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4186    2.7254   -1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2379    0.5400   -0.9330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6121   -0.1310   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3825   -1.1551    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9745   -1.5815    0.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0236   -2.2292   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2700   -2.3458    1.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8145   -3.6513    1.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143   -2.4922    0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1568   -1.1704    0.4778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1344   -0.3070    1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9489   -0.4259   -0.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2697    0.8224   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296    0.4920   -1.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.0677   -0.2456 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6654    0.0851   -0.2250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9564   -0.4576   -1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977    1.5963   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528    2.0192    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083    1.2217    1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5601    1.4117    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735    2.0573    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571    2.5056    1.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    2.2309   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.9670   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    3.0946   -1.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3124    1.7487   -1.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0382    0.9194   -0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    1.5945   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921    0.6914    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2505    1.3287    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134    0.5029    1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8276   -0.6199    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363   -1.7003    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226   -1.2914   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445   -2.5023   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944   -0.2069    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955   -0.4715    2.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141   -1.1538    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089   -0.4895    1.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5242   -1.9400    1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -2.2339    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -1.4223    0.0020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7518   -2.2892   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3278   -0.1762   -0.0222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0855    2.1740    1.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0206    3.6871    0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5234    2.3039   -2.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3962    2.7216   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1018    3.8042   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9408    0.4797   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8845   -0.7136   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3769    0.5701   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1135   -1.9616    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3393   -0.5864    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0017   -1.5425   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2878   -3.0109   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0263   -2.7468   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4692   -1.9186    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6174   -4.1077    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2962   -3.0724    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -3.0969   -0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9533   -0.5937    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2881    0.7717    1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -0.3578    2.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1503   -1.0427   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801    1.1203   -1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    1.6236   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.1709   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982    1.4637   -1.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063    0.5951    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5702   -1.4681   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057   -0.2897   -2.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    0.1940   -1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977    1.9250   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279    2.1923   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    3.0855    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    1.9504    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0622    1.6846    2.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200    2.7782   -1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    1.2138   -1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728    3.9909    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.4068    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3454    3.6064   -2.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942    3.6387   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    1.1718   -2.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    1.9687   -2.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456   -0.0237   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3819    0.6466   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0030    1.7266   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083    2.5137    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    0.6409    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951   -0.3329    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9037    1.6734    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0008    2.3139    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2631    0.1369    2.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6708    1.2066    2.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2526   -1.1001    2.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8464   -0.1633    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1728   -2.5558    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4553   -2.1793    0.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5596   -1.1933   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9439   -0.3686   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5212   -3.3780   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639   -2.6299   -1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750   -2.4101   -2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -0.1309    3.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -1.5466    3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    0.1286    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8982   -2.1878    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -0.8717   -0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393   -1.0315    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -0.0017    1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073   -2.5381    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -2.3418    2.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4285   -2.1879    2.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -3.3431    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721   -2.3034   -1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -2.0472   -1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -3.3576   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008    0.1877    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 28  1  0
 28 27  1  0
 27 26  1  0
 26 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  1  6
 18 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  6
 45 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 47  1  0
 47  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  1
  4  2  1  0
  2  3  1  0
  2  1  2  3
 42 39  1  0
 39 40  1  0
 39 41  1  0
 39 22  1  0
 17 18  1  0
 12 14  1  0
 12 45  1  0
  7 47  1  0
 38106  1  0
 38107  1  0
 38108  1  0
 37104  1  0
 37105  1  0
 36102  1  0
 36103  1  0
 35100  1  0
 35101  1  0
 34 98  1  0
 34 99  1  0
 33 96  1  0
 33 97  1  0
 32 94  1  0
 32 95  1  0
 31 92  1  0
 31 93  1  0
 30 90  1  0
 30 91  1  0
 29 88  1  0
 29 89  1  0
 28 86  1  0
 28 87  1  0
 27 84  1  0
 27 85  1  0
 26 82  1  0
 26 83  1  0
 22 81  1  1
 21 79  1  0
 21 80  1  0
 20 77  1  0
 20 78  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 42115  1  1
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 46120  1  0
 46121  1  0
 46122  1  0
 17 73  1  1
 16 71  1  0
 16 72  1  0
 15 69  1  0
 15 70  1  0
 14 68  1  6
 47123  1  1
  4 53  1  6
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  1
 10 62  1  0
 11 63  1  0
 11 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
 40109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 41114  1  0
M  END


  Mrv1652309082216242D          

 47 51  0  0  1  0            999 V2000
   -6.1334    1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3264    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5564   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3731   -1.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 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  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 18 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  6  0  0  0
 14 47  1  0  0  0  0
 47  4  1  6  0  0  0
  7 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)[C@@H](O)C[C@@]32C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-26-28-41(6)34(40(37,4)5)25-29-43(8)35(41)23-22-33-39-32(31(2)3)24-27-42(39,7)36(45)30-44(33,43)9/h32-37,39,45H,2,10-30H2,1,3-9H3/t32-,33+,34-,35+,36-,37-,39+,41-,42+,43+,44+/m0/s1

> <INCHI_KEY>
IHCDDIKRSYLACI-NQQSPGLISA-N

> <FORMULA>
C44H76O3

> <MOLECULAR_WEIGHT>
653.089

> <EXACT_MASS>
652.579446307

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.95264919738368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl tetradecanoate

> <JCHEM_LOGP>
12.249151986333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3903221726765621

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
196.81320000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.449   2.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.943   1.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.912   3.085   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.467   0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.372  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.467  -2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.163  -3.072   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.517   3.347   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.527   1.633   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.096  -0.476   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   47                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   47                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   45                                             
CONECT   13   12                                                            
CONECT   14   12   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   45                                                  
CONECT   18   17   19   20   42                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   22   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   18   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   17   12   46                                             
CONECT   46   45                                                            
CONECT   47   14    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
Lupa-20(29)-ene-3b,16b-diol 3-tetradecanoate	Generator
Lupa-20(29)-ene-3b,16b-diol 3-tetradecanoic acid	Generator
Lupa-20(29)-ene-3beta,16beta-diol 3-tetradecanoic acid	Generator
Lupa-20(29)-ene-3β,16β-diol 3-tetradecanoate	Generator
Lupa-20(29)-ene-3β,16β-diol 3-tetradecanoic acid	Generator

Chemical Formula

C₄₄H₇₆O₃

Average Mass

653.0890 Da

Monoisotopic Mass

652.57945 Da

IUPAC Name

(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl tetradecanoate

Traditional Name

(1R,2R,4S,5S,8R,9R,10R,13R,14R,17S,19R)-4-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@@H](CC[C@]4(C)[C@@H](O)C[C@@]32C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(46)47-37-26-28-41(6)34(40(37,4)5)25-29-43(8)35(41)23-22-33-39-32(31(2)3)24-27-42(39,7)36(45)30-44(33,43)9/h32-37,39,45H,2,10-30H2,1,3-9H3/t32-,33+,34-,35+,36-,37-,39+,41-,42+,43+,44+/m0/s1

InChI Key

IHCDDIKRSYLACI-NQQSPGLISA-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 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
12-hydroxysteroid
12-alpha-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	12.25	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	196.81 m³·mol⁻¹	ChemAxon
Polarizability	84.95 Å³	ChemAxon
Number of Rings	5	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

114811070

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101358199

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bamat NA, Orians CM, Abbasi S, Morley CJ, Ross Russell R, Panitch HB, Handley SC, Foglia EE, Posencheg MA, Kirpalani H: Use of ventilation/perfusion mismatch to guide individualised CPAP level selection in preterm infants: a feasibility trial. Arch Dis Child Fetal Neonatal Ed. 2022 Sep 14. pii: archdischild-2022-324474. doi: 10.1136/archdischild-2022-324474. [PubMed:36104165 ]
Kopel D, Gottschalk CH: The Epidemiology of Primary Headache Disorders. Semin Neurol. 2022 Sep 14. doi: 10.1055/a-1942-6823. [PubMed:36104164 ]
Cleary NM, O'Gorman A: Hyaluronidase for localised infusion site reaction during continuous subcutaneous infusion. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003909. doi: 10.1136/spcare-2022-003909. [PubMed:36104163 ]
Hayes J, Waldron D, Levins KJ, Gaffney L, Azhar M, Beatty S, Mannion E: Methadone prescribed as an analgesic by a specialist palliative medicine team in an acute hospital inpatient setting: retrospective study. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003586. doi: 10.1136/spcare-2022-003586. [PubMed:36104162 ]
Peiro I, Milla J, Arribas L, Hurtos L, Gonzalez-Tampan AR, Bellver M, Fort E, Molina-Mata K, Joudanin JR, Valcarcel J, Gonzalez-Barboteo J: Venting percutaneous radiologic gastrostomy in malignant bowel obstruction: safety and effectiveness in a comprehensive cancer centre. BMJ Support Palliat Care. 2022 Sep 14. pii: spcare-2022-003895. doi: 10.1136/spcare-2022-003895. [PubMed:36104161 ]
LOTUS database [Link]

Showing NP-Card for (1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate (NP0269084)

MOL for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

3D MOL for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

3D SDF for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

3D-SDF for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

PDB for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

3D PDB for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

SMILES for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

INCHI for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

Structure for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)

3D Structure for NP0269084 ((1r,3as,4s,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-4-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl tetradecanoate)