NP-MRD: Showing NP-Card for (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate (NP0228914)

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Record Information

Version

2.0

Created at

2022-09-06 08:45:18 UTC

Updated at

2022-09-06 08:45:19 UTC

NP-MRD ID

NP0228914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl (3R)-3-hydroxytetradecanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate is found in Sorocea muriculata. Based on a literature review very few articles have been published on (1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]Henicosan-17-yl (3R)-3-hydroxytetradecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210452D          

 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  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  2  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 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
 21 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
 17 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
 16 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  6  0  0  0
 13 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
   -7.4042   -3.1395    3.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0197   -2.4009    2.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8074   -3.0817    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9406   -0.9022    2.2599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3924   -0.4181    2.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6961    0.3015    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3376    0.8852    0.7999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0596    1.9068    1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1062    1.4256   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9045    0.9959   -1.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721    0.3434   -0.5776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5488   -1.0069   -1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    0.1636    0.9128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0799   -0.6435    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306    0.0291    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    0.3504    0.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0148    0.8644   -0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7004    2.1129    0.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0865   -0.2149    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    0.0141    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293    0.3318   -1.3442 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8196    1.1405   -1.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.6964   -1.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -0.4372   -2.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    1.5056   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    0.8157   -2.5737 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0545    0.4486   -3.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8109   -0.4307   -1.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -0.1691   -0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375    0.8068   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793    0.2975   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0608   -1.0033   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -0.8735    1.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8827   -2.1606    1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1203   -2.6962    0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2714   -1.7321    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941   -1.3955    2.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1415   -2.6018    3.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    1.1230   -2.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    2.5770   -2.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819    0.6009   -3.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749    0.9041   -1.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6826    1.9323   -2.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    1.5140   -2.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791    1.1528   -0.6247 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7513    2.4880    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4753   -0.3626    0.9615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4472   -4.2111    3.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8298   -2.6014    3.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3301   -2.9329    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8545   -2.7228    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8547   -4.1678    1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0929   -1.2290    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675    0.3689    3.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4698    1.0696    1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8992   -0.4606    0.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0391    2.2733    2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110    1.4973    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5824    2.8272    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0592    1.2161   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4128   -1.8262   -0.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778   -1.3127   -1.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0324    1.1804    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0661   -1.7152    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3335   -0.5264    2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659    0.8529    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -0.7586    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6031    2.1011    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    3.0569    0.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    2.1045    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4344   -1.1822    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874   -0.1790    1.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -0.9685    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3985    1.8322   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.3950   -2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    1.5208   -2.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.5240   -3.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436   -1.1951   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -0.8404   -2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4506    0.1602   -2.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3915    1.0469   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0094   -1.2465   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719   -1.8424   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1950   -0.0820    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0767   -2.9310    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0323   -2.1185    2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4199   -3.6445    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871   -2.8749   -0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1410   -2.2180    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0738   -0.7925    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9208   -0.8060    2.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5805   -0.7175    2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3560   -2.9695    3.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0161   -2.3588    3.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4932   -3.4082    2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    3.1722   -2.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9683    2.6801   -2.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    2.9685   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285    1.3922   -4.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6316    0.2695   -3.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.2792   -3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -0.0944   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    2.9526   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.9394   -3.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4279    0.7754   -2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724    2.4590   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8149    2.8128   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598    3.3201   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033    2.5001    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7178   -0.9977    0.0847 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 26  1  0
 26 27  1  0
 26 25  1  0
 25 23  1  0
 23 24  2  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  1
 17 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 45 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 47  1  0
 47  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
  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 21  1  0
 16 17  1  0
 11 13  1  0
 11 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
 26 84  1  6
 27 85  1  0
 25 82  1  0
 25 83  1  0
 21 81  1  6
 20 79  1  0
 20 80  1  0
 19 77  1  0
 19 78  1  0
 18 74  1  0
 18 75  1  0
 18 76  1  0
 42115  1  6
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 46120  1  0
 46121  1  0
 46122  1  0
 16 73  1  6
 15 71  1  0
 15 72  1  0
 14 69  1  0
 14 70  1  0
 13 68  1  1
 47123  1  6
  4 53  1  1
  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  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 12 65  1  0
 12 66  1  0
 12 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


  Mrv1652309062210452D          

 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  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  2  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   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  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 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
 21 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
 17 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
 16 45  1  0  0  0  0
 11 45  1  0  0  0  0
 45 46  1  6  0  0  0
 13 47  1  0  0  0  0
 47  4  1  6  0  0  0
  7 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCC[C@@H](O)CC(=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)CC[C@@]32C)C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-32(45)30-38(46)47-37-24-26-42(7)35(40(37,4)5)23-27-44(9)36(42)21-20-34-39-33(31(2)3)22-25-41(39,6)28-29-43(34,44)8/h32-37,39,45H,2,10-30H2,1,3-9H3/t32-,33+,34-,35+,36-,37+,39-,41-,42+,43-,44-/m1/s1

> <INCHI_KEY>
RVIVNTAYJCDGGM-HOBFHCPDSA-N

> <FORMULA>
C44H76O3

> <MOLECULAR_WEIGHT>
653.089

> <EXACT_MASS>
652.579446307

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.0572494768131

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-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 (3R)-3-hydroxytetradecanoate

> <JCHEM_LOGP>
12.249151986333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.000096787504116

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987576651457005

> <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,5R,8R,9R,10R,13R,14R,17S,19R)-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 (3R)-3-hydroxytetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-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  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   45                                             
CONECT   12   11                                                            
CONECT   13   11   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18   19   42                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   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   21   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   17   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   16   11   46                                             
CONECT   46   45                                                            
CONECT   47   13    4    7                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-Hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0,.0,.0,]henicosan-17-yl (3R)-3-hydroxytetradecanoic acid	Generator

Chemical Formula

C₄₄H₇₆O₃

Average Mass

653.0890 Da

Monoisotopic Mass

652.57945 Da

IUPAC Name

(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-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 (3R)-3-hydroxytetradecanoate

Traditional Name

(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-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 (3R)-3-hydroxytetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H](O)CC(=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)CC[C@@]32C)C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C44H76O3/c1-10-11-12-13-14-15-16-17-18-19-32(45)30-38(46)47-37-24-26-42(7)35(40(37,4)5)23-27-44(9)36(42)21-20-34-39-33(31(2)3)22-25-41(39,6)28-29-43(34,44)8/h32-37,39,45H,2,10-30H2,1,3-9H3/t32-,33+,34-,35+,36-,37+,39-,41-,42+,43-,44-/m1/s1

InChI Key

RVIVNTAYJCDGGM-HOBFHCPDSA-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
Sorocea muriculata	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
Steroid
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
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 Acidic)	15	ChemAxon
pKa (Strongest Basic)	-2.8	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	84.06 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

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

163043655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate (NP0228914)

MOL for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

3D MOL for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

3D SDF for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

3D-SDF for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

PDB for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

3D PDB for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

SMILES for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

INCHI for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

Structure for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)

3D Structure for NP0228914 ((1r,3ar,5ar,5br,7ar,9s,11ar,11br,13ar,13br)-3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-9-yl (3r)-3-hydroxytetradecanoate)