NP-MRD: Showing NP-Card for methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate (NP0256361)

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Record Information

Version

2.0

Created at

2022-09-07 21:09:41 UTC

Updated at

2022-09-07 21:09:42 UTC

NP-MRD ID

NP0256361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate

Description

Methyl (1R,2R,6R,10R,14R,15S,16R,17R)-8,17-bis(acetyloxy)-14-[5-(acetyloxy)-2-oxo-2,5-dihydrofuran-3-yl]-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7,11-triene-6-carboxylate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate is found in Trichilia hirta. Based on a literature review very few articles have been published on methyl (1R,2R,6R,10R,14R,15S,16R,17R)-8,17-bis(acetyloxy)-14-[5-(acetyloxy)-2-oxo-2,5-dihydrofuran-3-yl]-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-3,7,11-triene-6-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223092D          

 51 55  0  0  1  0            999 V2000
    1.1526    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8616    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    2.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220   -2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8548   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 51 46  1  6  0  0  0
 11 51  1  0  0  0  0
 21 51  1  0  0  0  0
M  END

     RDKit          3D

 93 97  0  0  0  0  0  0  0  0999 V2000
   -7.0579    2.4048   -1.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317    1.5862   -0.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    1.6181    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4885    2.4297    1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    0.8355    1.0407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7261    1.3275    2.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1260   -0.6223    1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2561   -1.0503    0.8998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -1.4924    1.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550   -1.3570    1.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -0.3162    0.0010 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3184   -0.8422   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3456    0.9212    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.1186    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930    3.2878    0.9711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0103    4.1725    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6634    5.3985    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    3.8647   -1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    2.3184    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    3.3453    0.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544    1.2004   -0.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5386    1.3762   -2.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    1.4067   -0.9140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    2.4159   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085    2.2367   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8130    0.7236   -1.1606 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1474    0.4075   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -0.1581    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1146   -0.2599    0.3542 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4586    0.3854   -0.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6058    0.4545   -0.3342 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8371    0.9338    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8598   -1.8698    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -2.8033   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487   -2.9415   -1.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3569   -3.6863    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -4.3599    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776   -4.7303    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289   -1.2096   -0.4727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6783   -1.8414   -1.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -3.1820   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5503    3.0276   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6925    3.1233   -2.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8636    1.7598   -1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8996    2.4223    2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941    0.9789    2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2308   -2.2719    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -2.0020    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.8927   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6385   -1.9175   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2740   -0.3632   -1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    5.7062    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    6.2140    0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9130    5.2732    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7748    3.2481   -1.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    2.7951   -0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    2.4619   -2.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    0.2231   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413   -0.5528    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -1.3927    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3501    1.1010    3.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1067    1.6968    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  6
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
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 11 51  1  0
 51 46  1  0
 46 47  1  0
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 48 50  2  0
 46 39  1  0
 39 40  1  0
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 41 43  1  0
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 14 13  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  0
 35 36  2  0
 13  5  1  0
 35 27  1  0
 13 11  1  0
 21 51  1  0
 23 37  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  6 55  1  0
  6 56  1  0
  6 57  1  0
  9 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 51 93  1  1
 46 89  1  1
 49 90  1  0
 49 91  1  0
 49 92  1  0
 39 81  1  6
 43 82  1  0
 44 83  1  0
 44 84  1  0
 44 85  1  0
 45 86  1  0
 45 87  1  0
 45 88  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 26 72  1  6
 25 70  1  0
 25 71  1  0
 24 69  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 28 73  1  0
 29 74  1  6
 32 75  1  0
 32 76  1  0
 32 77  1  0
M  END


  Mrv1652309072223092D          

 51 55  0  0  1  0            999 V2000
    1.1526    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8616    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9503   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    1.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8927    2.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.4847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458    0.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -1.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4373   -2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5421   -2.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3346   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9295   -2.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7318   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220   -2.6665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8908   -3.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   -3.1032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -1.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4662   -2.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745   -2.0366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8548   -2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743   -3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940   -3.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   -4.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2306   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791   -3.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -1.1154    0.0000 C   0  0  2  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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 26 37  1  0  0  0  0
 23 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 51 46  1  6  0  0  0
 11 51  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]4(C)[C@@H](CC=C4[C@]3(C)C(=O)C(OC(C)=O)=C12)C1=CC(OC(C)=O)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O14/c1-16(2)31(43)51-30-26(49-19(5)40)28-34(6)14-13-23(41)37(9,33(45)46-10)27(34)25(48-18(4)39)29(42)36(28,8)22-12-11-21(35(22,30)7)20-15-24(47-17(3)38)50-32(20)44/h12-16,21,24,26,28,30H,11H2,1-10H3/t21-,24?,26+,28+,30-,34-,35-,36-,37-/m0/s1

> <INCHI_KEY>
DXLFKVGWUIBOJK-MENKIJNDSA-N

> <FORMULA>
C37H42O14

> <MOLECULAR_WEIGHT>
710.729

> <EXACT_MASS>
710.257456032

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
71.5850702590183

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,6R,10R,14R,15S,16R,17R)-8,17-bis(acetyloxy)-14-[5-(acetyloxy)-2-oxo-2,5-dihydrofuran-3-yl]-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-carboxylate

> <JCHEM_LOGP>
3.4912333940000013

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.82450210354649

> <JCHEM_PKA_STRONGEST_BASIC>
-5.52059577144312

> <JCHEM_POLAR_SURFACE_AREA>
191.94

> <JCHEM_REFRACTIVITY>
176.34130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,6R,10R,14R,15S,16R,17R)-8,17-bis(acetyloxy)-14-[5-(acetyloxy)-2-oxo-5H-furan-3-yl]-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.152   2.995   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.483   2.222   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.480   0.682   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.144  -0.085   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.811  -0.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.342   1.354   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.819  -1.269   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.303  -0.998   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.342  -2.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.858  -2.988   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.851  -1.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.374  -3.259   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.327  -0.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.320   0.815   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.797   2.263   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.790   3.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.306   3.169   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.266   4.889   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.836   0.544   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.829   1.721   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.359  -0.905   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.352   0.273   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.875  -1.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.091  -0.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.366  -1.095   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.938  -2.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.883  -3.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.422  -3.740   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.945  -5.188   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.425  -5.616   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.535  -4.549   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.166  -3.054   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.014  -4.977   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.730  -6.134   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.455  -5.269   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.006  -5.793   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.399  -2.624   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.070  -4.010   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.406  -3.802   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.929  -5.250   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.659  -7.019   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.829  -5.879   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.460  -7.876   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.975  -8.147   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.467  -9.053   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.890  -3.531   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.897  -4.708   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.420  -6.156   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.936  -6.427   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.428  -7.334   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.367  -2.082   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   13                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   51                                             
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   51                                             
CONECT   22   21                                                            
CONECT   23   21   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   35                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   35                                                       
CONECT   35   34   27   36                                                  
CONECT   36   35                                                            
CONECT   37   26   23   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   39   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46   11   21                                                  
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2R,6R,10R,14R,15S,16R,17R)-8,17-bis(acetyloxy)-14-[5-(acetyloxy)-2-oxo-2,5-dihydrofuran-3-yl]-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0,.0,]heptadeca-3,7,11-triene-6-carboxylic acid	Generator

Chemical Formula

C₃₇H₄₂O₁₄

Average Mass

710.7290 Da

Monoisotopic Mass

710.25746 Da

IUPAC Name

methyl (1R,2R,6R,10R,14R,15S,16R,17R)-8,17-bis(acetyloxy)-14-[5-(acetyloxy)-2-oxo-2,5-dihydrofuran-3-yl]-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-carboxylate

Traditional Name

methyl (1R,2R,6R,10R,14R,15S,16R,17R)-8,17-bis(acetyloxy)-14-[5-(acetyloxy)-2-oxo-5H-furan-3-yl]-2,6,10,15-tetramethyl-16-[(2-methylpropanoyl)oxy]-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,7,11-triene-6-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)[C@H]3[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@]4(C)[C@@H](CC=C4[C@]3(C)C(=O)C(OC(C)=O)=C12)C1=CC(OC(C)=O)OC1=O

InChI Identifier

InChI=1S/C37H42O14/c1-16(2)31(43)51-30-26(49-19(5)40)28-34(6)14-13-23(41)37(9,33(45)46-10)27(34)25(48-18(4)39)29(42)36(28,8)22-12-11-21(35(22,30)7)20-15-24(47-17(3)38)50-32(20)44/h12-16,21,24,26,28,30H,11H2,1-10H3/t21-,24?,26+,28+,30-,34-,35-,36-,37-/m0/s1

InChI Key

DXLFKVGWUIBOJK-MENKIJNDSA-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
Trichilia hirta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Steroid ester
Hexacarboxylic acid or derivatives
7-oxosteroid
Oxosteroid
3-oxosteroid
3-oxo-delta-1-steroid
Delta-1-steroid
Cyclohexenone
Acylal
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Enol ester
Dihydrofuran
Cyclic ketone
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.49	ChemAxon
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	191.94 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.34 m³·mol⁻¹	ChemAxon
Polarizability	71.59 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

162925118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate (NP0256361)

MOL for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D MOL for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D SDF for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D-SDF for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

PDB for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D PDB for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

SMILES for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

INCHI for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

Structure for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)

3D Structure for NP0256361 (methyl (1r,3br,6r,9ar,9br,10r,11r,11as)-5,10-bis(acetyloxy)-1-[5-(acetyloxy)-2-oxo-5h-furan-3-yl]-3b,6,9a,11a-tetramethyl-11-[(2-methylpropanoyl)oxy]-4,7-dioxo-1h,2h,9bh,10h,11h-cyclopenta[a]phenanthrene-6-carboxylate)