NP-MRD: Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate (NP0279198)

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Record Information

Version

2.0

Created at

2022-09-09 04:30:17 UTC

Updated at

2022-09-09 04:30:17 UTC

NP-MRD ID

NP0279198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate

Description

20:0 Sitosterol ester belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Thus, 20:0 Sitosterol ester is considered to be a sterol. (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate is found in Angelica archangelica. Based on a literature review very few articles have been published on 20:0 Sitosterol ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092206302D          

 51 54  0  0  1  0            999 V2000
  -10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6129  -14.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3162  -16.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367  -16.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4723  -15.8145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2792  -15.6430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8313  -16.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5342  -14.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3412  -14.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5961  -13.9022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4031  -13.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580  -12.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0441  -13.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2371  -13.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2990  -12.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 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  2  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 28 51  1  0  0  0  0
 23 51  1  0  0  0  0
M  END

     RDKit          3D

139142  0  0  0  0  0  0  0  0999 V2000
   15.6838    0.2679   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8180   -0.9306   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2360   -2.1914   -1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7462   -2.0517   -1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9882   -1.7453   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5280   -1.6268   -0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433   -0.5352   -1.4465 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    0.8144   -0.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    1.2590    0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545    1.4015    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0676    1.8747    1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3493    0.9345    2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876   -0.3927    2.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -0.1338    2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4203   -1.4033    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518   -1.2835    2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.3873    1.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4635    1.0718    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    1.7619    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    1.5414    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6764    0.9623    1.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    2.0063   -0.5977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0138    1.8523   -0.5358 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8089    3.1120   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    2.9640   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    1.7444   -1.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2807    2.1071   -2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    0.6063   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576   -0.6308   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5583   -1.0644   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139   -0.0531   -0.7611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1577    1.3279   -0.2957 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2091    2.3541   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5568    1.9169    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657    0.6007   -0.4373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1114    0.7894   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8359   -0.3219   -0.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4764   -1.6694   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6185   -1.3470    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1323   -0.0731    0.2390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3457   -0.2898   -0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8821    1.0454   -1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4674   -0.9822    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6451   -1.1842   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8451   -1.8130   -0.1173 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7060   -3.1532    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7660   -3.3805    1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5319   -0.8300    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7080   -1.5348    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0469    0.3346    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5776    0.8798   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2274    1.1225   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229    0.0628   -2.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6798    0.6694   -1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222   -1.1286   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4685   -0.7587    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7149   -2.4059   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3428   -2.9895   -0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5684   -1.2372   -2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   -3.0045   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3123   -0.7742    0.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721   -2.5031    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268   -1.4919    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0845   -2.5713   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6645   -0.7881   -2.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1098   -0.4388   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8052    0.8691   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4173    1.5447   -1.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4585    2.2134    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3121    0.4980    1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3357    2.1499   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433    0.4751   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    2.9083    1.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9881    2.0764    1.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    0.8288    2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9397    1.4214    3.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   -0.8553    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512   -1.0957    3.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142    0.3639    1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    0.5150    3.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7799   -2.2056    2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6905   -1.8401    1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608   -2.3501    1.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -1.1226    3.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852   -0.7474    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835   -0.6697    1.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8434    1.3819    2.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.5196    1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020    2.8588    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759    1.3972   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    1.3144    0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761    3.8351    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    3.6264   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    3.0149    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    3.9092   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244    2.2311   -3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    1.3338   -2.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    3.1236   -2.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4927   -1.4300   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8662   -2.0636   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -0.9955    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5855   -0.1930   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8575    1.1819    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    3.1936    0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3656    2.8586   -1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309092206302D          

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M  END
> <DATABASE_ID>
NP0279198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@@H](CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C49H88O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-47(50)51-42-33-35-48(6)41(37-42)29-30-43-45-32-31-44(49(45,7)36-34-46(43)48)39(5)27-28-40(9-2)38(3)4/h29,38-40,42-46H,8-28,30-37H2,1-7H3/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

> <INCHI_KEY>
HHUUZAKALDWEGC-WTCNFIRCSA-N

> <FORMULA>
C49H88O2

> <MOLECULAR_WEIGHT>
709.241

> <EXACT_MASS>
708.678432074

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
97.28213352123812

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl icosanoate

> <JCHEM_LOGP>
16.543805354333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
221.7615000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -20.005 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.672 -24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669 -29.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -26.950   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.077 -27.864   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.337 -29.260   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.657 -30.766   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.189 -30.927   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.815 -29.520   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.321 -29.200   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.352 -30.345   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.797 -27.736   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.303 -27.415   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.779 -25.951   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.286 -25.631   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      21.762 -24.166   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.749 -24.806   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.243 -25.127   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      19.225 -23.342   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   51                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29   51                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   40                                             
CONECT   36   35                                                            
CONECT   37   35   31   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   28   23                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₉H₈₈O₂

Average Mass

709.2410 Da

Monoisotopic Mass

708.67843 Da

IUPAC Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl icosanoate

Traditional Name

(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@@H]3CC=C2C1)[C@H](C)CC[C@@H](CC)C(C)C

InChI Identifier

InChI=1S/C49H88O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-47(50)51-42-33-35-48(6)41(37-42)29-30-43-45-32-31-44(49(45,7)36-34-46(43)48)39(5)27-28-40(9-2)38(3)4/h29,38-40,42-46H,8-28,30-37H2,1-7H3/t39-,40-,42+,43+,44-,45+,46+,48+,49-/m1/s1

InChI Key

HHUUZAKALDWEGC-WTCNFIRCSA-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
Angelica archangelica	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
C24-propyl-sterol-skeleton
Steroid ester
Steroid
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Steryl esters (LMST01020049 )

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	16.54	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	221.76 m³·mol⁻¹	ChemAxon
Polarizability	97.28 Å³	ChemAxon
Number of Rings	4	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

113385128

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13828717

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate (NP0279198)

MOL for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

3D MOL for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

3D SDF for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

3D-SDF for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

PDB for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

3D PDB for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

SMILES for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

INCHI for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

Structure for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)

3D Structure for NP0279198 ((1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,5r)-5-ethyl-6-methylheptan-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl icosanoate)