NP-MRD: Showing NP-Card for vielanin A (NP0031341)

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Record Information

Version

2.0

Created at

2021-06-19 22:26:58 UTC

Updated at

2021-06-29 23:59:51 UTC

NP-MRD ID

NP0031341

Secondary Accession Numbers

None

Natural Product Identification

Common Name

vielanin A

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]Icosa-4,13-dien-20-yl acetate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. vielanin A is found in Xylopia vielana. vielanin A was first documented in 2001 (Kamperdick, C., et al.). Based on a literature review very few articles have been published on (1R,2S,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0¹,¹⁴.0²,¹¹.0⁵,¹¹]Icosa-4,13-dien-20-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100263D          

 79 83  0  0  0  0            999 V2000
   -0.3309    2.4458   -4.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    1.4244   -4.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.4191   -4.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.7824   -2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    0.8689   -1.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2351   -0.4176   -1.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9521    0.1981   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4146   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.2556   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.1305    0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4777    3.5823    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2317    3.7682   -1.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256    5.2485   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.2035   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    4.3323    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    5.2477    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    3.9392   -0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115    2.6945   -0.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1365    2.7686   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.3476   -0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6940    0.0983    0.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107   -0.1953    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.5261    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.4800    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9734    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.0050    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -3.3628    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9982   -4.4299    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -5.4587    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -6.4553    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -5.7511    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -4.3139   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -5.2442   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -3.0093   -0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4039   -1.8928   -1.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1178   -2.4333   -2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.1471   -0.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3714    2.5025   -4.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    3.4186   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    2.1522   -5.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6787   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -0.9843   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.0075   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.4938   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -0.2470   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.6789    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.1353    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.0483    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    3.2452   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    5.3657   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    5.8400   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    5.6786   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.6898   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    2.1299   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    3.3600   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    3.8465   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    4.8032   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.7618    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.7774   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    3.6863   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    1.9355   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    0.1492    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2264    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.1749    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -2.8926    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.5321    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -3.3912   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -6.1300    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -6.6141    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -7.4167    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -6.8010    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -5.5726    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -5.1561    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -3.2360   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -2.6934    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1553   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.6168   -3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.0706   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -3.0179   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  2  0  0  0  0
 24 22  1  0  0  0  0
 18 17  1  0  0  0  0
 22 21  1  0  0  0  0
 17 15  1  0  0  0  0
 18 20  1  0  0  0  0
 21 37  1  0  0  0  0
 15 11  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 20  9  1  1  0  0  0
 28 29  2  3  0  0  0
 28 27  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  1  0  0  0  0
 20  5  1  0  0  0  0
  6  5  1  0  0  0  0
 37 26  1  1  0  0  0
 18 19  1  0  0  0  0
 29 31  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  2  0  0  0  0
 32 33  2  0  0  0  0
 12 13  1  0  0  0  0
 34 32  1  0  0  0  0
 12 14  1  0  0  0  0
 35 36  1  0  0  0  0
  5  4  1  0  0  0  0
 34 35  1  0  0  0  0
  4  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 32 28  1  0  0  0  0
  2  3  2  0  0  0  0
 22 23  2  0  0  0  0
  7  8  1  0  0  0  0
 35 37  1  0  0  0  0
  9  7  2  0  0  0  0
 37  6  1  0  0  0  0
 21 20  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  6  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 21 62  1  1  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
  6 42  1  6  0  0  0
 18 58  1  1  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 11 48  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  5 41  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -0.3309    2.4458   -4.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    1.4244   -4.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.4191   -4.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.7824   -2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    0.8689   -1.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2351   -0.4176   -1.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9521    0.1981   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4146   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.2556   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.1305    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    3.5823    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2317    3.7682   -1.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256    5.2485   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.2035   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    4.3323    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    5.2477    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    3.9392   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    2.6945   -0.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1365    2.7686   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.3476   -0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6940    0.0983    0.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107   -0.1953    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.5261    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.4800    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9734    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.0050    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -3.3628    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -4.4299    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -5.4587    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -6.4553    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -5.7511    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -4.3139   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -5.2442   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -3.0093   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.8928   -1.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1178   -2.4333   -2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.1471   -0.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3714    2.5025   -4.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    3.4186   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    2.1522   -5.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6787   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -0.9843   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.0075   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.4938   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -0.2470   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.6789    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.1353    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.0483    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    3.2452   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    5.3657   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    5.8400   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    5.6786   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.6898   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    2.1299   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    3.3600   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    3.8465   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    4.8032   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.7618    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.7774   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    3.6863   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    1.9355   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    0.1492    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2264    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.1749    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -2.8926    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.5321    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -3.3912   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -6.1300    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -6.6141    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -7.4167    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -6.8010    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -5.5726    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -5.1561    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -3.2360   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -2.6934    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1553   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.6168   -3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.0706   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -3.0179   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  2  0
 24 22  1  0
 18 17  1  0
 22 21  1  0
 17 15  1  0
 18 20  1  0
 21 37  1  0
 15 11  1  0
 26 27  1  0
 11 10  1  0
  9 10  1  0
 20  9  1  1
 28 29  2  3
 28 27  1  0
  6  7  1  0
 29 30  1  0
 20  5  1  0
  6  5  1  0
 37 26  1  1
 18 19  1  0
 29 31  1  0
 11 12  1  0
 15 16  2  0
 32 33  2  0
 12 13  1  0
 34 32  1  0
 12 14  1  0
 35 36  1  0
  5  4  1  0
 34 35  1  0
  4  2  1  0
 24 25  1  0
  2  1  1  0
 32 28  1  0
  2  3  2  0
 22 23  2  0
  7  8  1  0
 35 37  1  0
  9  7  2  0
 37  6  1  0
 21 20  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  6
 27 66  1  0
 27 67  1  0
 21 62  1  1
 30 68  1  0
 30 69  1  0
 30 70  1  0
 31 71  1  0
 31 72  1  0
 31 73  1  0
 36 77  1  0
 36 78  1  0
 36 79  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
  6 42  1  6
 18 58  1  1
 17 56  1  0
 17 57  1  0
 11 48  1  1
 10 46  1  0
 10 47  1  0
  5 41  1  6
 19 59  1  0
 19 60  1  0
 19 61  1  0
 12 49  1  6
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
M  END


  Mrv1652306202100263D          

 79 83  0  0  0  0            999 V2000
   -0.3309    2.4458   -4.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    1.4244   -4.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.4191   -4.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.7824   -2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    0.8689   -1.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2351   -0.4176   -1.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9521    0.1981   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4146   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.2556   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.1305    0.7670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4777    3.5823    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2317    3.7682   -1.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256    5.2485   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.2035   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    4.3323    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    5.2477    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    3.9392   -0.6025 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115    2.6945   -0.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1365    2.7686   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.3476   -0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6940    0.0983    0.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107   -0.1953    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.5261    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.4800    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9734    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.0050    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -3.3628    0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9982   -4.4299    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -5.4587    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -6.4553    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -5.7511    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -4.3139   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -5.2442   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -3.0093   -0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4039   -1.8928   -1.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1178   -2.4333   -2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.1471   -0.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3714    2.5025   -4.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    3.4186   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    2.1522   -5.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6787   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -0.9843   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.0075   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.4938   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -0.2470   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.6789    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.1353    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.0483    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    3.2452   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    5.3657   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    5.8400   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    5.6786   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.6898   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    2.1299   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    3.3600   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    3.8465   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    4.8032   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.7618    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.7774   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    3.6863   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    1.9355   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    0.1492    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2264    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.1749    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -2.8926    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.5321    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -3.3912   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -6.1300    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -6.6141    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -7.4167    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -6.8010    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -5.5726    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -5.1561    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -3.2360   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -2.6934    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1553   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.6168   -3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.0706   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -3.0179   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  2  0  0  0  0
 24 22  1  0  0  0  0
 18 17  1  0  0  0  0
 22 21  1  0  0  0  0
 17 15  1  0  0  0  0
 18 20  1  0  0  0  0
 21 37  1  0  0  0  0
 15 11  1  0  0  0  0
 26 27  1  0  0  0  0
 11 10  1  0  0  0  0
  9 10  1  0  0  0  0
 20  9  1  1  0  0  0
 28 29  2  3  0  0  0
 28 27  1  0  0  0  0
  6  7  1  0  0  0  0
 29 30  1  0  0  0  0
 20  5  1  0  0  0  0
  6  5  1  0  0  0  0
 37 26  1  1  0  0  0
 18 19  1  0  0  0  0
 29 31  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  2  0  0  0  0
 32 33  2  0  0  0  0
 12 13  1  0  0  0  0
 34 32  1  0  0  0  0
 12 14  1  0  0  0  0
 35 36  1  0  0  0  0
  5  4  1  0  0  0  0
 34 35  1  0  0  0  0
  4  2  1  0  0  0  0
 24 25  1  0  0  0  0
  2  1  1  0  0  0  0
 32 28  1  0  0  0  0
  2  3  2  0  0  0  0
 22 23  2  0  0  0  0
  7  8  1  0  0  0  0
 35 37  1  0  0  0  0
  9  7  2  0  0  0  0
 37  6  1  0  0  0  0
 21 20  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 76  1  6  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 21 62  1  1  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 36 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
  6 42  1  6  0  0  0
 18 58  1  1  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 11 48  1  1  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
  5 41  1  6  0  0  0
 19 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 12 49  1  6  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031341

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@]1([H])[C@]2([H])C(=C3C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]13[C@@]1([H])C(=O)C(=C3C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]213)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O5/c1-14(2)21-12-23-18(7)27-30(37-20(9)33)32(23,17(6)11-26(21)35)29-28(36)19(8)24-13-22(15(3)4)25(34)10-16(5)31(24,27)29/h14,16-17,21,27,29-30H,10-13H2,1-9H3/t16-,17+,21-,27+,29+,30-,31+,32+/m1/s1

> <INCHI_KEY>
JEOYUTDXYSTIFU-VZDDBMCJSA-N

> <FORMULA>
C32H42O5

> <MOLECULAR_WEIGHT>
506.683

> <EXACT_MASS>
506.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.85721420514623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0^{1,14}.0^{2,11}.0^{5,11}]icosa-4,13-dien-20-yl acetate

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.926125359333334

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.962571362191543

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.11706500250056

> <JCHEM_PKA_STRONGEST_BASIC>
-4.559356712198125

> <JCHEM_POLAR_SURFACE_AREA>
77.51

> <JCHEM_REFRACTIVITY>
144.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,10R,11S,12R,16R,19S,20R)-16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0^{1,14}.0^{2,11}.0^{5,11}]icosa-4,13-dien-20-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 83  0  0  0  0  0  0  0  0999 V2000
   -0.3309    2.4458   -4.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    1.4244   -4.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.4191   -4.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.7824   -2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    0.8689   -1.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2351   -0.4176   -1.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9521    0.1981   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4146   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.2556   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.1305    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    3.5823    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2317    3.7682   -1.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256    5.2485   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.2035   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    4.3323    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    5.2477    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    3.9392   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    2.6945   -0.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1365    2.7686   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.3476   -0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6940    0.0983    0.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107   -0.1953    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.5261    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.4800    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9734    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0959    4.0483    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    3.2452   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    5.3657   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    5.8400   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    5.6786   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.6898   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    2.1299   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    3.3600   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    3.8465   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    4.8032   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.7618    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.7774   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    3.6863   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    1.9355   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    0.1492    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2264    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.1749    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -2.8926    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.5321    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -3.3912   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -6.1300    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -6.6141    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -7.4167    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -6.8010    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -5.5726    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -5.1561    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -3.2360   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -2.6934    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1553   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.6168   -3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.0706   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -3.0179   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  2  0
 24 22  1  0
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 22 21  1  0
 17 15  1  0
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 21 37  1  0
 15 11  1  0
 26 27  1  0
 11 10  1  0
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 20  9  1  1
 28 29  2  3
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  6  7  1  0
 29 30  1  0
 20  5  1  0
  6  5  1  0
 37 26  1  1
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 29 31  1  0
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 32 33  2  0
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 34 32  1  0
 12 14  1  0
 35 36  1  0
  5  4  1  0
 34 35  1  0
  4  2  1  0
 24 25  1  0
  2  1  1  0
 32 28  1  0
  2  3  2  0
 22 23  2  0
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 36 78  1  0
 36 79  1  0
 25 63  1  0
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 25 65  1  0
  6 42  1  6
 18 58  1  1
 17 56  1  0
 17 57  1  0
 11 48  1  1
 10 46  1  0
 10 47  1  0
  5 41  1  6
 19 59  1  0
 19 60  1  0
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 12 49  1  6
 13 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  8 43  1  0
  8 44  1  0
  8 45  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.331   2.446  -4.945  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.403   1.424  -4.133  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.927   0.419  -4.588  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.398   1.782  -2.822  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.041   0.869  -1.926  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.235  -0.418  -1.631  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.952   0.198  -0.899  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.303  -0.415  -0.990  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.502   1.256  -0.196  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.244   2.131   0.767  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.478   3.582   0.318  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.232   3.768  -1.024  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.326   5.248  -1.424  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.655   3.204  -0.954  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.155   4.332   0.360  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.021   5.248   1.168  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.944   3.939  -0.603  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.712   2.695  -0.132  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.136   2.769  -0.706  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.015   1.348  -0.446  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.694   0.098   0.227  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.211  -0.195   1.618  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.397   0.526   2.586  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.488  -1.480   1.688  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.056  -1.973   2.975  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.497  -2.005   0.449  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.027  -3.363   0.082  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.998  -4.430   0.377  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.893  -5.459   1.253  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.001  -6.455   1.519  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.336  -5.751   2.078  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.238  -4.314  -0.461  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.585  -5.244  -1.187  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.020  -3.009  -0.414  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.404  -1.893  -1.287  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.118  -2.433  -2.698  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.187  -1.147  -0.608  0.00  0.00           C+0
HETATM   38  H   UNK     0      -1.371   2.502  -4.615  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.157   3.419  -4.846  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.314   2.152  -5.998  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.061   0.679  -2.281  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.077  -0.984  -2.509  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.995  -0.008  -0.249  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.249  -1.494  -0.819  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.725  -0.247  -1.985  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.212   1.679   1.011  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.693   2.135   1.717  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.096   4.048   1.100  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.702   3.245  -1.828  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.906   5.366  -2.346  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.813   5.840  -0.641  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.337   5.679  -1.611  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.235   3.690  -0.162  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.656   2.130  -0.761  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.182   3.360  -1.901  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.542   3.846  -1.612  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.621   4.803  -0.645  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.812   2.762   0.960  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.128   2.777  -1.801  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.636   3.686  -0.374  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.761   1.936  -0.375  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.786   0.149   0.245  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.722  -1.226   3.418  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.756  -2.175   3.681  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.633  -2.893   2.854  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.973  -3.532   0.602  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.294  -3.391  -0.981  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.980  -6.130   1.160  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.111  -6.614   2.598  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.762  -7.417   1.054  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.626  -6.801   1.958  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.127  -5.573   3.138  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.208  -5.156   1.805  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.030  -3.236  -0.780  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.155  -2.693   0.626  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.207  -1.155  -1.426  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.973  -1.617  -3.409  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.230  -3.071  -2.727  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.967  -3.018  -3.069  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   20    6    4   41                                             
CONECT    6    7    5   37   42                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   43   44   45                                             
CONECT    9   10   20    7                                                  
CONECT   10   11    9   46   47                                             
CONECT   11   15   10   12   48                                             
CONECT   12   11   13   14   49                                             
CONECT   13   12   50   51   52                                             
CONECT   14   12   53   54   55                                             
CONECT   15   17   11   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15   56   57                                             
CONECT   18   17   20   19   58                                             
CONECT   19   18   59   60   61                                             
CONECT   20   18    9    5   21                                             
CONECT   21   22   37   20   62                                             
CONECT   22   24   21   23                                                  
CONECT   23   22                                                            
CONECT   24   26   22   25                                                  
CONECT   25   24   63   64   65                                             
CONECT   26   24   27   37                                                  
CONECT   27   26   28   66   67                                             
CONECT   28   29   27   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   68   69   70                                             
CONECT   31   29   71   72   73                                             
CONECT   32   33   34   28                                                  
CONECT   33   32                                                            
CONECT   34   32   35   74   75                                             
CONECT   35   36   34   37   76                                             
CONECT   36   35   77   78   79                                             
CONECT   37   21   26   35    6                                             
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   31                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

RDKit          3D

79 83  0  0  0  0  0  0  0  0999 V2000
   -0.3309    2.4458   -4.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    1.4244   -4.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.4191   -4.5879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    1.7824   -2.8225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0411    0.8689   -1.9257 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2351   -0.4176   -1.6310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9521    0.1981   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3028   -0.4146   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016    1.2556   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2437    2.1305    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4777    3.5823    0.3178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2317    3.7682   -1.0243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3256    5.2485   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549    3.2035   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550    4.3323    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    5.2477    1.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    3.9392   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    2.6945   -0.1322 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1365    2.7686   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.3476   -0.4457 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6940    0.0983    0.2267 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2107   -0.1953    1.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.5261    2.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -1.4800    1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -1.9734    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967   -2.0050    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0268   -3.3628    0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9982   -4.4299    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8925   -5.4587    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -6.4553    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -5.7511    2.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -4.3139   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -5.2442   -1.1874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0200   -3.0093   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -1.8928   -1.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1178   -2.4333   -2.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1870   -1.1471   -0.6083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3714    2.5025   -4.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    3.4186   -4.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    2.1522   -5.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613    0.6787   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770   -0.9843   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952   -0.0075   -0.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -1.4938   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7251   -0.2470   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.6789    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    2.1353    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    4.0483    1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018    3.2452   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    5.3657   -2.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129    5.8400   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    5.6786   -1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2354    3.6898   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    2.1299   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819    3.3600   -1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    3.8465   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    4.8032   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    2.7618    0.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    2.7774   -1.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    3.6863   -0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    1.9355   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    0.1492    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.2264    3.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -2.1749    3.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -2.8926    2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -3.5321    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -3.3912   -0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -6.1300    1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111   -6.6141    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -7.4167    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6257   -6.8010    1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -5.5726    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -5.1561    1.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -3.2360   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -2.6934    0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2067   -1.1553   -1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9732   -1.6168   -3.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297   -3.0706   -2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -3.0179   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 24  2  0
 24 22  1  0
 18 17  1  0
 22 21  1  0
 17 15  1  0
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 21 37  1  0
 15 11  1  0
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  9 10  1  0
 20  9  1  1
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  6  7  1  0
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  6  5  1  0
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 32 33  2  0
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 34 32  1  0
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  5  4  1  0
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  4  2  1  0
 24 25  1  0
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  8 44  1  0
  8 45  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2S,10R,11S,12R,16R,19S,20R)-4,10,13,19-Tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0,.0,.0,]icosa-4,13-dien-20-yl acetic acid	Generator

Chemical Formula

C₃₂H₄₂O₅

Average Mass

506.6830 Da

Monoisotopic Mass

506.30322 Da

IUPAC Name

(1R,2S,10R,11S,12R,16R,19S,20R)-4,10,13,19-tetramethyl-3,8,17-trioxo-16-(propan-2-yl)-7-(propan-2-ylidene)pentacyclo[10.7.1.0^{1,14}.0^{2,11}.0^{5,11}]icosa-4,13-dien-20-yl acetate

Traditional Name

(1R,2S,10R,11S,12R,16R,19S,20R)-16-isopropyl-4,10,13,19-tetramethyl-3,8,17-trioxo-7-(propan-2-ylidene)pentacyclo[10.7.1.0^{1,14}.0^{2,11}.0^{5,11}]icosa-4,13-dien-20-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)O[C@]1([H])[C@]2([H])C(=C3C([H])([H])[C@@]([H])(C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])[C@]13[C@@]1([H])C(=O)C(=C3C([H])([H])C(=C(C([H])([H])[H])C([H])([H])[H])C(=O)C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]213)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O5/c1-14(2)21-12-23-18(7)27-30(37-20(9)33)32(23,17(6)11-26(21)35)29-28(36)19(8)24-13-22(15(3)4)25(34)10-16(5)31(24,27)29/h14,16-17,21,27,29-30H,10-13H2,1-9H3/t16-,17+,21-,27+,29+,30-,31+,32+/m1/s1

InChI Key

JEOYUTDXYSTIFU-VZDDBMCJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylopia vielana	JEOL database	Kamperdick, C., et al, Phytochemistry 56, 335 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.97	ALOGPS
logP	4.93	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	19.12	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	144.26 m³·mol⁻¹	ChemAxon
Polarizability	56.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

637104

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kamperdick, C., et al. (2001). Kamperdick, C., et al, Phytochemistry 56, 335 (2001) . Phytochem..

Showing NP-Card for vielanin A (NP0031341)

MOL for NP0031341 (vielanin A)

3D MOL for NP0031341 (vielanin A)

3D SDF for NP0031341 (vielanin A)

3D-SDF for NP0031341 (vielanin A)

PDB for NP0031341 (vielanin A)

3D PDB for NP0031341 (vielanin A)

SMILES for NP0031341 (vielanin A)

INCHI for NP0031341 (vielanin A)

Structure for NP0031341 (vielanin A)

3D Structure for NP0031341 (vielanin A)