NP-MRD: Showing NP-Card for hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate (NP0304525)

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Record Information

Version

2.0

Created at

2022-09-10 19:41:02 UTC

Updated at

2022-09-10 19:41:02 UTC

NP-MRD ID

NP0304525

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate

Description

Hexyl 4-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}benzoate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate is found in Nerium oleander. Based on a literature review very few articles have been published on hexyl 4-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102221412D          

 45 49  0  0  1  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  1  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
    5.7158  -12.3750    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
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    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
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0977  -15.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1027  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587  -16.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8107  -16.6826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5558  -17.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177  -16.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697  -17.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767  -16.9526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5288  -17.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2738  -18.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317  -16.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386  -15.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796  -15.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 20 43  1  0  0  0  0
 15 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  2  0  0  0  0
 10 45  1  0  0  0  0
M  END

     RDKit          3D

109113  0  0  0  0  0  0  0  0999 V2000
   12.1025   -3.3661   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5897   -2.9223    1.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0444   -1.5234    1.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5265   -0.5734    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722    0.8548    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4143    1.7255   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0251    1.6294   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1806    1.9803    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    2.4276    1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7223    1.8468    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8883    2.2098    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    2.0759    1.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    1.5672    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    1.4511    0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8732    0.9501   -0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9451   -0.1987   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610    0.3492    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.2346    0.0229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4894    2.3041    1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091    1.9548   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.5432   -1.9818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    2.5476   -1.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    1.5512   -1.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2233    0.5157   -0.5265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9680   -0.3324    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759   -1.0809   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0955   -0.1718   -0.8521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8848    0.6107    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.7861   -1.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3385    1.5211   -2.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354    0.4089   -2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687   -0.8091   -1.9424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9517   -1.7414   -1.6187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5177   -2.2195   -2.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1118   -1.2453   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4608   -1.7815    0.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6103   -1.3743    1.1044 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.2940   -0.1136    0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4309    1.1153    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5751   -2.5290    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7585   -2.1661    2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8675   -3.6861    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    2.0582   -1.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7887    1.2168   -0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1811    1.3509   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2654   -3.4857   -0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6473   -4.3485    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8368   -2.6154   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   -3.0213    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9818   -3.6164    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1478   -1.5208    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5661   -1.2533    2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9121   -0.7978   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262   -0.5763    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6110    1.1845    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0924    0.8723    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673    2.7745   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    1.3487   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3701    2.6032    2.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    2.3642    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    0.5434   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938   -1.0464    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079   -0.4923   -1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529   -0.4533    1.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.0144    1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    2.4673    1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626    3.2768    0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    2.0079    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820    3.0838   -2.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071    2.4018   -3.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787    3.5922   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5650    2.0884   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9284   -0.1314   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    0.3665    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589   -1.0608    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7107   -1.8283   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -1.6552    0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2700   -0.0155    0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7336    1.0950   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.4539    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.1109   -2.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    2.0105   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7963    2.2913   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3693    0.6877   -2.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2552    0.1938   -3.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358   -1.3307   -2.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5143   -2.6591   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6899   -2.3029   -3.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754   -1.3904   -3.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1551   -1.1515    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6754   -0.2637   -0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2109    0.0935    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2905    1.5864   -0.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9265    1.9241    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4805    0.9200    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9419   -2.8815    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2931   -3.1095    2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4890   -1.5529    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4665   -1.6995    3.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0574   -4.1019    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4953   -3.3419    2.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6517   -4.4547    2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    3.0419   -0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    2.1423   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4680    0.8191   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8428    1.0697   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 32  1  0
 32 31  1  0
 31 30  1  0
 30 29  1  0
 29 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 43  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 37 40  1  0
 40 41  1  0
 40 42  1  0
 13 44  1  0
 44 45  2  0
 45 10  1  0
 43 15  1  0
 20 18  1  0
 23 24  1  0
 29 27  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
 11 59  1  0
 12 60  1  0
 15 61  1  6
 16 62  1  0
 16 63  1  0
 17 64  1  0
 17 65  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 24 73  1  6
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 28 78  1  0
 28 79  1  0
 28 80  1  0
 32 86  1  6
 31 84  1  0
 31 85  1  0
 30 82  1  0
 30 83  1  0
 29 81  1  6
 23 72  1  1
 22 70  1  0
 22 71  1  0
 21 69  1  0
 43106  1  0
 43107  1  0
 33 87  1  1
 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  1
 38 94  1  0
 38 95  1  0
 39 96  1  0
 39 97  1  0
 39 98  1  0
 40 99  1  0
 41100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 42104  1  0
 42105  1  0
 44108  1  0
 45109  1  0
M  END


  Mrv1652309102221412D          

 45 49  0  0  1  0            999 V2000
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  1  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
    5.7158  -12.3750    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
    5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    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
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0977  -15.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.8500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1027  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587  -16.0695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8107  -16.6826    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5558  -17.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6177  -16.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1697  -17.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9767  -16.9526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5288  -17.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2738  -18.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317  -16.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0386  -15.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6796  -15.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  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  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 20 43  1  0  0  0  0
 15 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  2  0  0  0  0
 10 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0304525

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCOC(=O)C1=CC=C(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)\C=C\[C@@H](CC)C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O3/c1-8-10-11-12-27-44-40(43)32-15-18-34(19-16-32)45-35-23-25-41(6)33(28-35)17-20-36-38-22-21-37(42(38,7)26-24-39(36)41)30(5)13-14-31(9-2)29(3)4/h13-19,29-31,35-39H,8-12,20-28H2,1-7H3/b14-13+/t30-,31-,35+,36+,37-,38+,39+,41+,42-/m1/s1

> <INCHI_KEY>
RUXSJGOKSGFEHU-JWNTXARASA-N

> <FORMULA>
C42H64O3

> <MOLECULAR_WEIGHT>
616.971

> <EXACT_MASS>
616.485545921

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
78.08262939935858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexyl 4-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}benzoate

> <JCHEM_LOGP>
12.033220063000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.874336352253227

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
190.24350000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 4-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003 -19.250   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.249 -29.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.525 -28.750   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.151 -30.157   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.683 -29.996   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.713 -31.141   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.238 -32.605   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.220 -30.821   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.250 -31.965   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.757 -31.645   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.787 -32.789   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.311 -34.254   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.232 -30.180   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.739 -29.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.202 -29.036   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002 -18.480   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   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   45                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   43                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21   43                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   18   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   32                                             
CONECT   28   27                                                            
CONECT   29   27   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   20   15                                                       
CONECT   44   13   45                                                       
CONECT   45   44   10                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
Hexyl 4-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}benzoic acid	Generator

Chemical Formula

C₄₂H₆₄O₃

Average Mass

616.9710 Da

Monoisotopic Mass

616.48555 Da

IUPAC Name

hexyl 4-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}benzoate

Traditional Name

hexyl 4-{[(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}benzoate

CAS Registry Number

Not Available

SMILES

CCCCCCOC(=O)C1=CC=C(O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H]4CC=C3C2)[C@H](C)\C=C\[C@@H](CC)C(C)C)C=C1

InChI Identifier

InChI=1S/C42H64O3/c1-8-10-11-12-27-44-40(43)32-15-18-34(19-16-32)45-35-23-25-41(6)33(28-35)17-20-36-38-22-21-37(42(38,7)26-24-39(36)41)30(5)13-14-31(9-2)29(3)4/h13-19,29-31,35-39H,8-12,20-28H2,1-7H3/b14-13+/t30-,31-,35+,36+,37-,38+,39+,41+,42-/m1/s1

InChI Key

RUXSJGOKSGFEHU-JWNTXARASA-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
Nerium oleander	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

C24-propyl-sterol-skeleton
Stigmastane-skeleton
Triterpenoid
Delta-5-steroid
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	12.03	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	190.24 m³·mol⁻¹	ChemAxon
Polarizability	78.08 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

60168070

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate (NP0304525)

MOL for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

3D MOL for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

3D SDF for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

3D-SDF for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

PDB for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

3D PDB for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

SMILES for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

INCHI for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

Structure for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)

3D Structure for NP0304525 (hexyl 4-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-1-[(2r,3e,5s)-5-ethyl-6-methylhept-3-en-2-yl]-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}benzoate)