NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate (NP0311923)

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Record Information

Version

1.0

Created at

2022-09-11 08:15:07 UTC

Updated at

2022-09-11 08:15:07 UTC

NP-MRD ID

NP0311923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate

Description

{3,4,5-Trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. {3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate is found in Panax ginseng. {3,4,5-Trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171514142D          

 48 52  0  0  0  0            999 V2000
    2.1684    0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879   -1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1099   -1.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8740   -1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869   -0.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    0.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639    0.9105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281    1.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  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  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 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
 26 46  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
    8.2645    5.4828    1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0138    4.7076    1.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291    5.2995    1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0564    3.3556    1.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9853    2.4797    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0147    2.5573    0.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9965    1.6604    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    0.8780   -0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4008    0.3274    0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.0464   -0.0006 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2633   -1.6115    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787   -1.4890   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -2.8985   -1.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -3.6890   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -4.7895   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -5.4409   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226   -5.5122    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -1.3119    0.5940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4716   -2.7133    0.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505   -2.4596    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.5181    0.2663 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9209   -2.4279   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2832   -0.6850   -0.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3915    0.7638   -0.0704 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0090    1.3860   -1.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231    1.3889    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.4360   -0.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1293    1.0196   -0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1235    1.6379   -1.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    2.1716    0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8151    2.7725    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9236    1.8146   -0.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6906    1.6946    1.0523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5766    0.4881   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5666   -0.5054   -0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8647    0.4243   -2.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2075   -0.0197   -0.4051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1552   -0.8720    0.8435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2891   -0.1863    2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -1.6552    0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6718   -0.7346    0.7202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3652   -0.3364    2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458    1.7979   -1.2170 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6899    2.8686   -1.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9314    2.2458   -1.6177 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8249    3.4455   -2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049    2.2812   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5686    1.1146   -0.2361 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391    6.1643    0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    6.0662    2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    4.7730    1.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224    2.8241    2.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3785    1.4521    2.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    3.6183    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    0.1775   -0.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388   -0.9461    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -2.5950    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2732   -1.6185    0.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -0.9812   -2.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159   -1.0771   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -2.8383   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -3.4271   -1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437   -3.2900   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294   -5.1646   -1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -5.2745    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925   -6.5760   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460   -6.2840   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437   -4.8335    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2359   -6.0705    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -0.8239    1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9742   -3.2367    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -3.3068   -0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967   -2.0115    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -3.4274    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0107   -2.6061   -1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -1.9307   -1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391   -3.4062   -0.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -0.9610   -1.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    1.1659    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    2.3483   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246    1.6671    1.3312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8957    2.3449   -0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.0645   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7492    0.9091   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    2.4282   -1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0368    2.1500   -2.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346    1.9693    1.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    2.9894    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1204    3.4431    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7105    3.5290   -0.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    2.3015   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5961    2.0276    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869   -1.5019   -0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5755   -0.1146   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5736   -0.4500    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9849    0.0709   -2.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2549    1.4089   -2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6780   -0.3020   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455   -0.7316   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9426   -1.6497    0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8577   -0.6628    2.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -2.2737    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9566   -2.3454   -0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.4739    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6176   -1.2338    2.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3042   -0.0411    2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339    1.2014   -2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    2.9340   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3513    1.4885   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    3.4046   -2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5092    3.1380   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.8620   -1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
 15 14  2  3
 14 13  1  0
 13 12  1  0
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 10 11  1  0
 10  9  1  6
  9  8  1  0
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  2  1  1  0
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  6 47  1  0
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 10 18  1  0
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 41 42  1  1
 43  8  1  0
 23 18  1  0
 41 27  1  0
 41 21  1  0
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 12 60  1  0
 11 56  1  0
 11 57  1  0
 11 58  1  0
  8 55  1  6
  6 54  1  6
  5 52  1  0
  5 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 47111  1  6
 48112  1  0
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 46110  1  0
 43107  1  6
 44108  1  0
 18 70  1  1
 19 71  1  0
 19 72  1  0
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 20 74  1  0
 22 75  1  0
 22 76  1  0
 22 77  1  0
 23 78  1  6
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 25 80  1  0
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 26 82  1  0
 27 83  1  6
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  6
 33 92  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  6
 38100  1  6
 39101  1  0
 40102  1  0
 40103  1  0
 42104  1  0
 42105  1  0
 42106  1  0
M  END


  Mrv1533004171514142D          

 48 52  0  0  0  0            999 V2000
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    0.2230   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2328   -2.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6281    1.2214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896   -1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -2.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638   -2.8648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -1.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917   -4.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -4.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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
  6  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  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
  6 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
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 33 42  1  0  0  0  0
 42 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
 26 46  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0311923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC(C)=O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

> <INCHI_IDENTIFIER>
InChI=1S/C38H64O10/c1-20(2)11-10-14-38(9,48-33-31(45)30(44)29(43)25(47-33)19-46-21(3)39)22-12-16-36(7)28(22)23(40)17-26-35(6)15-13-27(42)34(4,5)32(35)24(41)18-37(26,36)8/h11,22-33,40-45H,10,12-19H2,1-9H3

> <INCHI_KEY>
PASQISHUVWBBHF-UHFFFAOYSA-N

> <FORMULA>
C38H64O10

> <MOLECULAR_WEIGHT>
680.92

> <EXACT_MASS>
680.449948261

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
76.98540858058104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3,4,5-trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.8934627726666644

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.186942771943944

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208608171542163

> <JCHEM_PKA_STRONGEST_BASIC>
-2.838907696472149

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
180.3932000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3,4,5-trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate

> <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       4.048   0.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.522   0.607   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.942  -0.820   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.416  -1.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.164  -2.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.997  -2.728   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.435  -4.618   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.861  -4.038   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.072  -2.512   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.498  -1.932   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.709  -0.406   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.135   0.174   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.346   1.700   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.772   2.280   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.130   2.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.714  -2.877   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.140  -2.297   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.503  -4.403   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.719  -5.348   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.077  -4.983   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.866  -6.508   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.735  -2.213   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.724  -7.984   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.577   1.822   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   23                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21                                                            
CONECT   23    6   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   46                                             
CONECT   27   26                                                            
CONECT   28   26   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34   35   42                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   33   43                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   26   32   47                                             
CONECT   47   46                                                            
CONECT   48    2                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
{3,4,5-trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetic acid	Generator
{3,4,5-trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₃₈H₆₄O₁₀

Average Mass

680.9200 Da

Monoisotopic Mass

680.44995 Da

IUPAC Name

{3,4,5-trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate

Traditional Name

{3,4,5-trihydroxy-6-[(6-methyl-2-{5,8,16-trihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(COC(C)=O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC21C

InChI Identifier

InChI=1S/C38H64O10/c1-20(2)11-10-14-38(9,48-33-31(45)30(44)29(43)25(47-33)19-46-21(3)39)22-12-16-36(7)28(22)23(40)17-26-35(6)15-13-27(42)34(4,5)32(35)24(41)18-37(26,36)8/h11,22-33,40-45H,10,12-19H2,1-9H3

InChI Key

PASQISHUVWBBHF-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
Panax ginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Monosaccharide
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	3.15	ALOGPS
logP	2.89	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	180.39 m³·mol⁻¹	ChemAxon
Polarizability	76.99 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 {3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate (NP0311923)

MOL for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

3D MOL for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

3D SDF for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

3D-SDF for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

PDB for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

3D PDB for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

SMILES for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

INCHI for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

Structure for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)

3D Structure for NP0311923 ({3,4,5-trihydroxy-6-[(6-methyl-2-{5,7,11-trihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}hept-5-en-2-yl)oxy]oxan-2-yl}methyl acetate)