NP-MRD: Showing NP-Card for (6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate (NP0234160)

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Record Information

Version

2.0

Created at

2022-09-06 16:02:35 UTC

Updated at

2022-09-06 16:02:35 UTC

NP-MRD ID

NP0234160

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate

Description

(6-{[14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate belongs to the class of organic compounds known as stigmastanes and derivatives. (6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate is found in Serenoa repens. 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 (6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515032D          

 52 56  0  0  0  0            999 V2000
    5.0013  -12.7875    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
    6.4302  -12.7875    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
    7.8592  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    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
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7589  -14.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6183  -15.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2827  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4622  -16.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4253  -15.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9773  -15.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6802  -14.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4872  -14.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7421  -13.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5491  -13.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8040  -12.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1901  -12.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3831  -13.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4450  -12.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -14.0250    0.0000 O   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  2  0  0  0  0
 10 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  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  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  0  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
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 18 36  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 14 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

130134  0  0  0  0  0  0  0  0999 V2000
   12.4588   -3.0949    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2189   -1.9418   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2366   -0.9031   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2939    0.3151   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.3043   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6967    2.0188    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618    1.1922    0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6056    0.7364    0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    1.8913   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5175    1.3137   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985    2.0700   -1.4871 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3017   -0.0228   -0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -0.7706   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -0.5038   -0.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5424    0.7883   -1.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    1.3941   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4472    0.9269   -0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4935    1.8314   -0.5666 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4829    2.2381    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    1.1189    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    0.2578   -0.2974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0435   -1.0199   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144    1.0338   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    1.4686   -2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161    1.2137   -2.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    1.0462   -0.6319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3060   -0.1610   -0.2219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6533   -0.7115    1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126   -0.5017    1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -0.2599    0.4739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8916   -1.4532   -0.3734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298    0.1587    0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4993   -0.7776    0.7966 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8738   -1.0547   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6397   -0.2555    1.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8995   -0.9884    1.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7537   -1.2439    0.5037 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9691   -2.0612    1.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3911   -3.3217    1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4289   -0.0309   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3372    0.6906    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3194   -0.5644   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6757    1.4680    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5939    1.5931   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    1.0467   -0.0637 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8308    1.3483   -1.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    1.3699    1.2346 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3555    1.6740    2.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.0696    1.5928 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3083    0.2834    1.8947 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7942   -0.9898    0.5543 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7299   -1.9997    0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5563   -3.2189    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809   -4.0182    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1353   -2.7104    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3203   -2.3211   -1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1974   -1.5925   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3140   -0.7714    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2775   -1.4219   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6677    0.0243   -2.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2040    0.9071   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4122    0.8047   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6298    2.0632   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5376    2.5229    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625    2.8793   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4220    0.3271    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5546    1.7965    1.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0116    0.1234    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167    0.1508   -0.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217    2.6198   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    2.4221    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2183   -0.5751   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412   -1.8566   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879   -1.1307   -1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    2.4718   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    2.7616   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    3.0902    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    2.6542    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.4805    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3022    1.5789    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6023   -1.0694    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -1.9387   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5364   -1.1046   -1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    2.0314   -3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    0.3573   -2.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    2.1582   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.9381   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -0.8724   -1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -0.2970    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4116   -1.8160    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0336    0.4347    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -1.3212    2.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -1.3208   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -2.1473   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -2.1717   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2647    0.4341    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1957   -1.7403    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7553   -0.4514   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1168   -2.1148   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -0.8011   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7564    0.8277    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241515032D          

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 14 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234160

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O7/c1-8-10-11-12-13-14-15-16-39(46)50-28-38-40(47)41(48)42(49)43(52-38)51-33-23-25-44(6)32(27-33)19-20-34-36-22-21-35(45(36,7)26-24-37(34)44)30(5)17-18-31(9-2)29(3)4/h19,29-31,33-38,40-43,47-49H,8-18,20-28H2,1-7H3

> <INCHI_KEY>
DHKUBNCDNTWBAV-UHFFFAOYSA-N

> <FORMULA>
C45H78O7

> <MOLECULAR_WEIGHT>
731.112

> <EXACT_MASS>
730.574754852

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
90.41074887305479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
10.32728305866667

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.21480817275626

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.212166672319515

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850980813834

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
208.16480000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.337 -23.100   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      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.339 -23.100   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.339 -21.560   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      22.673 -23.870   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.006 -23.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.674 -23.100   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      28.007 -23.870   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      29.341 -23.100   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.676 -24.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.750 -27.094   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.487 -28.750   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.861 -30.157   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.330 -29.996   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.994 -28.430   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.024 -29.575   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.470 -26.966   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.976 -26.645   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.452 -25.181   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.958 -24.861   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      44.434 -23.396   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      41.421 -24.036   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.915 -24.357   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      41.897 -22.572   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      29.341 -26.180   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      26.674 -27.720   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      24.006 -26.180   0.000  0.00  0.00           O+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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   51                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   35                                             
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26   32                                                  
CONECT   32   31   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   21   36                                                  
CONECT   36   35   18                                                       
CONECT   37   28   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   16   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   14   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoic acid	Generator
(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoic acid	Generator

Chemical Formula

C₄₅H₇₈O₇

Average Mass

731.1120 Da

Monoisotopic Mass

730.57475 Da

IUPAC Name

(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate

Traditional Name

(6-{[14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCC(CC)C(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C45H78O7/c1-8-10-11-12-13-14-15-16-39(46)50-28-38-40(47)41(48)42(49)43(52-38)51-33-23-25-44(6)32(27-33)19-20-34-36-22-21-35(45(36,7)26-24-37(34)44)30(5)17-18-31(9-2)29(3)4/h19,29-31,33-38,40-43,47-49H,8-18,20-28H2,1-7H3

InChI Key

DHKUBNCDNTWBAV-UHFFFAOYSA-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
Serenoa repens	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
Steroidal glycoside
Saccharolipid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Acetal
Oxacycle
Alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.3	ALOGPS
logP	10.33	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	208.16 m³·mol⁻¹	ChemAxon
Polarizability	90.41 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate (NP0234160)

MOL for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

3D MOL for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

3D SDF for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

3D-SDF for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

PDB for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

3D PDB for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

SMILES for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

INCHI for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

Structure for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)

3D Structure for NP0234160 ((6-{[1-(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]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl decanoate)