NP-MRD: Showing NP-Card for [(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate (NP0162952)

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Record Information

Version

2.0

Created at

2022-09-02 21:28:02 UTC

Updated at

2022-09-02 21:28:03 UTC

NP-MRD ID

NP0162952

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

Description

[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate 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. [(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate is found in Pinus sibirica. Based on a literature review very few articles have been published on [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022223282D          

 48 52  0  0  1  0            999 V2000
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

106110  0  0  0  0  0  0  0  0999 V2000
    9.8266   -2.2533    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653   -2.3088   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762   -1.6572   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356   -0.1978    0.0522 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8285    0.5351   -0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    0.3020    0.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7304    1.7829    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2900    2.1829    1.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    1.0577    0.5511 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2076    1.4191   -0.1172 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4117    2.2777    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448    1.7830    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.8811    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    0.4893    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -0.5146   -0.0974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9823   -0.2787   -0.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7735   -1.2897    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5932   -1.9152   -0.6458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6142   -1.1573   -1.1792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1084   -0.3557   -2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1158    0.4128   -2.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2560   -0.0958   -3.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2923    0.7657   -4.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4317   -1.3382   -3.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3560   -0.3170   -0.2046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7678   -0.4971   -0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6757    0.4711   -0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1385    0.2259   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2539    1.6221   -0.8711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -0.4234    1.2234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0732    0.8850    1.8024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9433    1.1947    2.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9919    2.6044    3.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6818    0.2917    3.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5439   -0.8574    1.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5590   -1.9038    2.4672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -1.8209    3.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185   -2.9102    4.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2505   -0.7680    3.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -0.6710   -1.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -1.0173   -1.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.3157   -0.8128 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9612    1.2213   -1.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.0771   -0.3882 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3563   -0.7818   -1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7368   -0.9633   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    0.3263   -0.4272 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5045    1.2402   -1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3536   -3.2061    1.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0086   -2.1086    1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827   -1.4520    1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1154   -3.3622   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9684   -1.7714   -0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2329   -2.2544    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869   -1.7431   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286   -0.2714    1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8709    1.6257   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8887    0.2128   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6826    0.3648   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -0.2017    1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932    2.3653   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3541    1.8265    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    3.1723    0.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562    2.1791    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2554    0.2894    1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    1.9801   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9408    2.4502    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9412    0.1073    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5297   -1.5241    0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3513   -1.8994   -1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746    0.3946   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4600    1.6992   -3.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9959    1.0279   -5.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7186    1.1686   -0.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4677   -0.4685    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4114   -0.2617   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5552   -1.6955   -0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    0.6697   -2.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    1.8119   -2.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    1.9084   -1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.4275    0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547   -0.5158   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -1.8145   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5740   -1.4405    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 86  1  0
 33 87  1  0
 35 88  1  1
 38 89  1  0
 38 90  1  0
 38 91  1  0
M  END


  Mrv1652309022223282D          

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   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7049   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4565   -4.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125   -4.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
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 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 24  2  0  0  0  0
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 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
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 30 35  1  0  0  0  0
 17 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 13 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
  6 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0162952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O10/c1-9-10-21(2)29-13-14-30-28-12-11-26-19-27(15-17-37(26,7)31(28)16-18-38(29,30)8)47-36-35(46-25(6)42)34(45-24(5)41)33(44-23(4)40)32(48-36)20-43-22(3)39/h11,21,27-36H,9-10,12-20H2,1-8H3/t21-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-/m1/s1

> <INCHI_KEY>
CNABFCDKLZBREJ-ZJGFXHEDSA-N

> <FORMULA>
C38H58O10

> <MOLECULAR_WEIGHT>
674.872

> <EXACT_MASS>
674.402998068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.28301298304581

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
5.930398599999998

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.073625684021443

> <JCHEM_POLAR_SURFACE_AREA>
123.66000000000003

> <JCHEM_REFRACTIVITY>
175.88520000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      23.419  -3.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.942  -1.715   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.412  -4.341   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.372  -6.061   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      22.842  -8.686   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.294  -9.499   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      17.771 -10.948   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.793  -7.416   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.785  -8.593   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.277  -7.687   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   47                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   17   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   15   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   13   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   10   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    9    6   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R,6R)-3,4,5-Tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₃₈H₅₈O₁₀

Average Mass

674.8720 Da

Monoisotopic Mass

674.40300 Da

IUPAC Name

[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

Traditional Name

[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxan-2-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C38H58O10/c1-9-10-21(2)29-13-14-30-28-12-11-26-19-27(15-17-37(26,7)31(28)16-18-38(29,30)8)47-36-35(46-25(6)42)34(45-24(5)41)33(44-23(4)40)32(48-36)20-43-22(3)39/h11,21,27-36H,9-10,12-20H2,1-8H3/t21-,27+,28+,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-/m1/s1

InChI Key

CNABFCDKLZBREJ-ZJGFXHEDSA-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
Pinus sibirica	LOTUS Database	35616633

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

Steroidal glycoside
Delta-5-steroid
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
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	6.07	ALOGPS
logP	5.93	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	175.89 m³·mol⁻¹	ChemAxon
Polarizability	77.28 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

162973563

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate (NP0162952)

MOL for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D MOL for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D SDF for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D-SDF for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

PDB for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D PDB for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

SMILES for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

INCHI for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

Structure for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)

3D Structure for NP0162952 ([(2r,3r,4s,5r,6r)-6-{[(1r,3as,3bs,7s,9ar,9bs,11ar)-9a,11a-dimethyl-1-[(2r)-pentan-2-yl]-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate)