NP-MRD: Showing NP-Card for 6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate (NP0229539)

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Record Information

Version

2.0

Created at

2022-09-06 09:39:00 UTC

Updated at

2022-09-06 09:39:01 UTC

NP-MRD ID

NP0229539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate

Description

3-[1-(Acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetate belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. 6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate is found in Chrysolina hyperici. 3-[1-(Acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506022D          

 52 56  0  0  0  0            999 V2000
    8.0497   -0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174   -2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -3.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3544    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    0.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1364    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    1.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5350    2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9010    3.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569    5.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3190    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9769    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    4.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8390    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1811    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4210    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231    2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8652    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4631    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3949    4.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1549    4.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8129    4.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5729    4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2308    5.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    5.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6749    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4350    3.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0170    3.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1191    2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2570    3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5990    3.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6166   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001   -2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -3.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647   -3.4098    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  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 18 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
 13 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

114118  0  0  0  0  0  0  0  0999 V2000
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   -6.6485   -0.4001   -0.0483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4345    0.0260   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456   -0.6170   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2816   -0.8645    0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0093    0.3818    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9725   -1.5475    0.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2774   -1.7058    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046   -2.7341    2.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.4127    1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    0.2799    0.2846 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0216    0.5681    0.2152 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2392    1.9763    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995    2.2579    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    3.2843    1.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.1853    0.1201 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9546    1.7560    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035    1.0096   -0.8160 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3763   -0.1246   -0.1800 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7644   -0.0569    0.1030 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8910   -0.0300    1.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1737   -0.1390    1.9371 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4515    0.7539    3.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    2.0862    2.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5974    0.3742   -1.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4452   -1.0862   -1.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -1.7447   -0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0028    1.2062    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5487    0.2580    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0236   -2.6195   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -2.0239    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9613   -1.0781   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996    0.6877   -2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -0.5962   -2.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2911    1.2853   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4997   -0.0811   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9063    1.5910   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8026    0.1102    1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9651    1.7907    0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7727    0.6479   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579    3.8736    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5558    4.5172    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    3.8608    2.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  1
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
  7 46  1  0
 46 47  1  0
 46 48  1  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 44 13  1  0
 35 26  1  0
 44 17  1  0
 41 18  1  0
 39 22  1  0
  6 57  1  0
  6 58  1  0
  6 59  1  0
  5 56  1  6
  1 53  1  0
  1 54  1  0
  1 55  1  0
  7 60  1  1
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 11 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  6
 16 70  1  0
 16 71  1  0
 17 72  1  1
 18 73  1  1
 19 74  1  0
 19 75  1  0
 22 76  1  1
 23 77  1  0
 23 78  1  0
 24 79  1  6
 37 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  6
 42 99  1  0
 42100  1  0
 43101  1  0
 43102  1  0
 45103  1  0
 45104  1  0
 45105  1  0
 26 80  1  6
 28 81  1  1
 29 82  1  0
 29 83  1  0
 30 84  1  0
 31 85  1  6
 32 86  1  0
 33 87  1  1
 34 88  1  0
 35 89  1  6
 36 90  1  0
 47106  1  0
 47107  1  0
 47108  1  0
 48109  1  0
 48110  1  0
 48111  1  0
 51112  1  0
 51113  1  0
 51114  1  0
M  END


  Mrv1533004241506022D          

 52 56  0  0  0  0            999 V2000
    8.0497   -0.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6733   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5174   -2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -2.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5819   -3.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -2.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4529   -1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3883   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3544    0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    0.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001    1.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1364    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    1.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5350    2.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3451    2.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9010    3.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    4.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4569    5.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3190    4.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9769    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7369    4.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8390    3.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1811    2.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4210    3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5231    2.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7631    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8652    1.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4631    0.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3949    4.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1549    4.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8129    4.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5729    4.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2308    5.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288    5.9596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6749    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4350    3.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0170    3.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1191    2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2570    3.6478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5990    3.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765   -1.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6166   -1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5364   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7001   -2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5442   -3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -3.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7647   -3.4098    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  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 18 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
 13 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
  7 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0229539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OC(C)=O)C(CCC(C)(O)C1C(=O)CC2C3CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H62O13/c1-19(49-20(2)41)24(36(4,5)52-21(3)42)11-14-39(8,48)34-29(44)17-26-23-16-28(43)27-15-22(9-12-37(27,6)25(23)10-13-38(26,34)7)50-35-33(47)32(46)31(45)30(18-40)51-35/h19,22-27,30-35,40,45-48H,9-18H2,1-8H3

> <INCHI_KEY>
WJUNHXCRPOFGDO-UHFFFAOYSA-N

> <FORMULA>
C39H62O13

> <MOLECULAR_WEIGHT>
738.912

> <EXACT_MASS>
738.419042056

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.15918763831922

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[1-(acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.4614403816666668

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.184650463938329

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.208777578655006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9769884877650927

> <JCHEM_POLAR_SURFACE_AREA>
206.34999999999997

> <JCHEM_REFRACTIVITY>
185.9789

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      15.026  -1.828   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.190  -2.836   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.899  -4.349   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.444  -4.853   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.153  -6.365   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.280  -3.845   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.645  -2.332   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.936  -0.820   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.392  -0.316   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.683   1.196   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.195   0.905   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      18.170   1.487   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.974   2.709   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.921   3.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.393   3.642   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.665   5.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.178   4.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.406   5.819   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.215   7.347   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.443   8.276   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      23.253   9.805   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      24.862   7.677   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.090   8.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.509   8.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      27.699   6.479   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.471   5.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.053   6.149   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.243   4.621   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.824   5.220   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.015   3.692   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.787   2.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.368   3.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.398   1.822   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      28.737   8.936   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      30.156   8.337   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      31.384   9.266   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      32.803   8.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      34.031   9.596   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      33.840  11.125   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      32.993   7.139   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      34.412   6.540   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      31.765   6.210   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      31.956   4.682   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      30.346   6.809   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      29.118   5.880   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.809  -3.340   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.818  -2.176   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.801  -4.505   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      19.974  -4.349   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.683  -5.861   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      20.847  -6.869   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.227  -6.365   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   46                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   32                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   18   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   13   17   33                                             
CONECT   33   32                                                            
CONECT   34   24   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46    7   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

View in JSmol

Synonyms

Value	Source
3-[1-(Acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetic acid	Generator
3-[1-(Acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetic acid	Generator

Chemical Formula

C₃₉H₆₂O₁₃

Average Mass

738.9120 Da

Monoisotopic Mass

738.41904 Da

IUPAC Name

3-[1-(acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetate

Traditional Name

3-[1-(acetyloxy)ethyl]-6-(2,15-dimethyl-8,13-dioxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-hydroxy-2-methylheptan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(OC(C)=O)C(CCC(C)(O)C1C(=O)CC2C3CC(=O)C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C(C)(C)OC(C)=O

InChI Identifier

InChI=1S/C39H62O13/c1-19(49-20(2)41)24(36(4,5)52-21(3)42)11-14-39(8,48)34-29(44)17-26-23-16-28(43)27-15-22(9-12-37(27,6)25(23)10-13-38(26,34)7)50-35-33(47)32(46)31(45)30(18-40)51-35/h19,22-27,30-35,40,45-48H,9-18H2,1-8H3

InChI Key

WJUNHXCRPOFGDO-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
Chrysolina hyperici	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Stigmastane-skeleton
Triterpenoid
Steroidal glycoside
Ecdysteroid
20-hydroxysteroid
Steroid ester
6-oxosteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Tertiary alcohol
Carboxylic acid ester
Cyclic ketone
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Primary alcohol
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	2.26	ALOGPS
logP	1.46	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	185.98 m³·mol⁻¹	ChemAxon
Polarizability	81.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate (NP0229539)

MOL for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

3D MOL for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

3D SDF for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

3D-SDF for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

PDB for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

3D PDB for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

SMILES for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

INCHI for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

Structure for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)

3D Structure for NP0229539 (6-(9a,11a-dimethyl-2,5-dioxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl)-3-[1-(acetyloxy)ethyl]-6-hydroxy-2-methylheptan-2-yl acetate)