NP-MRD: Showing NP-Card for (6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate (NP0262186)

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Record Information

Version

2.0

Created at

2022-09-08 04:51:23 UTC

Updated at

2022-09-08 04:51:23 UTC

NP-MRD ID

NP0262186

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate

Description

(6-{[2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton (6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509292D          

 56 60  0  0  0  0            999 V2000
    7.1447  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1891  -18.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0485  -19.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7130  -19.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8925  -19.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8631  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8555  -18.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4075  -19.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1104  -18.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9174  -17.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1723  -17.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9793  -17.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2343  -16.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5313  -17.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4341  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1486  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    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  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  2  0  0  0  0
 16 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
 22 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 27 41  1  0  0  0  0
 41 42  1  0  0  0  0
 24 42  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 22 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 20 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

142146  0  0  0  0  0  0  0  0999 V2000
   15.3684    0.0184   -2.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9730    1.4480   -2.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8424    1.9784   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5058    1.3651   -2.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3213   -0.0437   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -0.2325   -0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6758    0.5996    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2306    0.2693    0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221   -1.1483    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923   -1.5246    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421   -0.6411    1.4286 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9117   -0.7326    2.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1133   -0.0785    3.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8314    1.3668    3.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    1.7626    2.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    1.0273    2.8507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532    1.0693    3.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    0.3068    1.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.3632    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3490   -1.1583    0.8857 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1685   -0.3821   -0.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.1436   -1.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2778   -1.6335   -0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878   -1.1592   -1.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8415   -2.2710   -1.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.1223   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8005   -0.7975   -1.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9083   -0.8429   -2.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353    0.2422   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541    1.4760   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553    1.7540   -1.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373    0.7609   -0.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9161    0.8511   -1.1779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5317    2.2348   -1.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0948    2.2421    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3652    0.7861    0.6492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6300    0.5870    1.3754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8580   -0.7847    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8734    1.1777    0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0895    0.9243    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3860    1.4676    1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8783    1.0008   -0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2893    1.6508   -0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0884    1.5230   -1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0421    0.0073   -0.5471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0318   -0.1901   -1.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4224   -1.3520   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1576   -1.5470   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1179   -0.6571   -0.4052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4885   -0.1253   -0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596   -2.2924   -1.6779 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6360   -2.0772   -2.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -2.4114   -0.8660 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4392   -1.4109   -1.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -2.3882    0.6005 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2718   -2.4823    1.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1925   -0.4182   -1.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9755   -0.5947   -3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4982   -0.0551   -2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8538    2.1292   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7351    1.6288   -3.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7809    3.0811   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1537    1.9593   -0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2359    1.4055   -3.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7306    2.0379   -1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2631   -0.3260   -1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9437   -0.7213   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6430   -0.0096    0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4367   -1.2990    0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9359    0.4026    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8560    1.6910    0.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971    0.4416   -0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    0.9507    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042   -1.3952    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5091   -1.8455    0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2770   -2.5777    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837   -1.3834   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -0.9314    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7514    0.3821    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296   -1.8467    3.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019   -0.4453    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811   -0.3114    4.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1228   -0.6259    3.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512    1.9999    3.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2782    1.6514    4.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    1.7695    1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    2.8530    2.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    0.4181    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -0.9902    2.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -1.5189    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715   -0.4985   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5456   -0.5902   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -3.2159   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -2.4004   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -2.9682   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653   -2.0580    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -1.9159   -2.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986   -0.3250   -3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171509292D          

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M  END
> <DATABASE_ID>
NP0262186

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3

> <INCHI_KEY>
YPMUZVRAVKLKGC-UHFFFAOYSA-N

> <FORMULA>
C49H86O7

> <MOLECULAR_WEIGHT>
787.22

> <EXACT_MASS>
786.637355109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
98.97584014561005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.31

> <JCHEM_LOGP>
12.263107287333334

> <ALOGPS_LOGS>
-6.90

> <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>
226.62120000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.00e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      13.337 -30.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -30.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -30.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339 -30.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -30.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -30.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -30.800   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -30.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -30.800   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -30.030   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -30.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -30.030   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      33.342 -28.490   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      34.676 -30.800   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.343 -30.800   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      38.677 -30.030   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      40.010 -30.800   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      41.344 -30.030   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      42.678 -30.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011 -30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345 -30.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      45.345 -32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      46.679 -31.570   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      46.679 -33.110   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      48.012 -32.340   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      49.346 -33.110   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      49.346 -34.650   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.753 -34.024   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.491 -35.680   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.864 -37.087   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      48.333 -36.926   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      48.012 -35.420   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      46.679 -34.650   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      45.345 -35.420   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      44.011 -34.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.011 -33.110   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      42.678 -32.340   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      51.997 -35.360   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      53.027 -36.505   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.473 -33.896   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      53.979 -33.575   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      54.455 -32.111   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      55.961 -31.791   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      56.437 -30.326   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      56.992 -32.935   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      41.344 -33.110   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      38.677 -34.650   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      36.009 -33.110   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                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   55                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   51                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   41                                             
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   37                                             
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32   38                                                  
CONECT   38   37   29   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   27   42                                                  
CONECT   42   41   24                                                       
CONECT   43   34   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   22   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   20   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

View in JSmol

Synonyms

Value	Source
(6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoic acid	Generator
Cholesterol beta-D-glucoside-6'-O-palmitate	MeSH
(6-{[2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl hexadecanoic acid	Generator

Chemical Formula

C₄₉H₈₆O₇

Average Mass

787.2200 Da

Monoisotopic Mass

786.63736 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C49H86O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-43(50)54-33-42-44(51)45(52)46(53)47(56-42)55-37-28-30-48(5)36(32-37)24-25-38-40-27-26-39(35(4)22-20-21-34(2)3)49(40,6)31-29-41(38)48/h24,34-35,37-42,44-47,51-53H,7-23,25-33H2,1-6H3

InChI Key

YPMUZVRAVKLKGC-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Cholesterol
Steroidal glycoside
Cholestane-skeleton
Diterpenoid
Saccharolipid
Delta-5-steroid
Terpene glycoside
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Polyol
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
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	9.31	ALOGPS
logP	12.26	ChemAxon
logS	-6.9	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	24	ChemAxon
Refractivity	226.62 m³·mol⁻¹	ChemAxon
Polarizability	98.98 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

13051628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate (NP0262186)

MOL for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

3D MOL for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

3D SDF for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

3D-SDF for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

PDB for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

3D PDB for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

SMILES for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

INCHI for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

Structure for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)

3D Structure for NP0262186 ((6-{[9a,11a-dimethyl-1-(6-methylheptan-2-yl)-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 hexadecanoate)