NP-MRD: Showing NP-Card for methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate (NP0219747)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 20:50:51 UTC

Updated at

2022-09-05 20:50:51 UTC

NP-MRD ID

NP0219747

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate

Description

Methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]Pentatriaconta-23,25,27-trien-11-yl]acetate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate is found in Tripterygium hypoglaucum and Tripterygium wilfordii. Methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]Pentatriaconta-23,25,27-trien-11-yl]acetate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231517292D          

 68 73  0  0  0  0            999 V2000
   -0.2975    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -3.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -5.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -5.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -5.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -5.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -4.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -4.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -2.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -1.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -2.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -1.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855   -3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477   -3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   -4.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   -5.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -6.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -5.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -5.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -5.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -6.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -5.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -3.5868    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 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  2  0  0  0  0
 19 21  1  0  0  0  0
 17 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
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 22 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 60 65  1  0  0  0  0
 16 65  1  0  0  0  0
 56 65  1  0  0  0  0
 59 66  1  0  0  0  0
 37 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
   -6.0577    1.6054    6.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3437    0.9260    4.7899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    1.0185    3.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918    1.6915    3.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    0.3118    2.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    0.4109    1.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0989   -0.3142    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -1.5497    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4557    0.2336   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420    1.5222   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2183    1.6491   -2.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1820    2.4252   -3.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    0.3509   -3.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    0.0470   -4.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936   -0.3472   -2.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346   -0.4630   -2.6699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6246    0.7699   -2.5281 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3261    1.1274   -1.0876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3035    1.6682   -0.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2820    2.9208    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689    3.4841    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    3.6292    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -0.1583   -0.7295 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9717   -0.5332   -1.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550    0.4420   -2.8773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6781   -0.1052   -4.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.5132   -3.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135    2.3129   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315    2.6841   -2.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337    3.8646   -2.6219 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    2.1052   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9112    1.6328   -2.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    1.0149   -2.2727 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4296    0.8112   -1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6397    1.2286    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4122    1.8871   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259    2.3073    1.1195 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9248    3.4801    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.2009    2.0493 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5243    1.4188    3.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -0.0501    1.5954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    0.8901    2.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632    1.7846    3.5075 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -0.0283    2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.3570    1.6565 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917   -1.6671    1.8041 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2371   -2.6495    2.4719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9287   -3.3031    3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -4.3304    4.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -2.9608    4.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -2.2359    0.5084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6807   -3.2648    0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3722   -4.6347    0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129   -5.7257   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6935   -4.9016    0.7724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -1.2071   -0.3920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0199   -0.8242    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.4573    1.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.2367    2.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4894   -0.6039    3.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -1.6682   -1.7845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0954   -2.4592   -2.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570   -3.7249   -2.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414   -4.4336   -3.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -4.1886   -2.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -0.0544    0.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6334   -0.8680   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235    1.3361    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7475    1.2316    6.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2320    2.6874    5.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0084    1.3730    6.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6760    0.7061    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.7870    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4486    1.4754    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1639   -0.4964   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5657    0.3536   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    1.7572   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5245    2.3331   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690    2.2565   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6063    3.0401   -4.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    1.7589   -4.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7537    3.1070   -2.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -0.8957   -3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    1.5546   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.9069   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342    4.3730    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    2.7434    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774    3.7498    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1588    0.4195   -4.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7418   -1.1658   -4.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    0.2326   -4.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543    1.0472   -3.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471    2.1950   -3.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.8098   -3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3864    0.2961   -0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0193    1.0210    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772    2.8449    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    3.2514    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    3.6685    0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    4.4330    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    1.9396    4.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.1351    2.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8573    0.4796    3.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777   -0.6677    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    0.4027    1.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -1.5870    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -4.6597    3.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611   -3.8602    5.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -5.1812    4.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -2.8154    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -6.3592    0.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -5.2638   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -6.3645   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853   -1.8213    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -0.1904   -0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120   -2.2784   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9473   -4.2080   -4.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -5.5285   -3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -4.0850   -2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.1506   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -1.5365    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837   -1.5247   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.4433   -0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 18 23  1  0
 23 24  1  6
 24 25  1  0
 25 26  1  6
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  6
 39 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  2  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  1  1
 57 58  1  0
 58 59  1  0
 59 60  2  0
 56 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 63 65  2  0
 45 66  1  0
 66 67  1  0
 66 68  1  1
 59  6  1  0
 61 16  1  0
 25 17  1  0
 36 31  1  0
 56 23  1  0
 66 23  1  0
  1 69  1  0
  1 70  1  0
  1 71  1  0
  5 72  1  0
  5 73  1  0
  6 74  1  6
  9 75  1  0
  9 76  1  0
 10 77  1  0
 10 78  1  0
 11 79  1  1
 12 80  1  0
 12 81  1  0
 12 82  1  0
 16 83  1  6
 17 84  1  6
 18 85  1  6
 21 86  1  0
 21 87  1  0
 21 88  1  0
 26 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 27 93  1  0
 32 94  1  0
 34 95  1  0
 35 96  1  0
 37 97  1  1
 38 98  1  0
 38 99  1  0
 38100  1  0
 40101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 45105  1  1
 46106  1  1
 49107  1  0
 49108  1  0
 49109  1  0
 51110  1  1
 54111  1  0
 54112  1  0
 54113  1  0
 57114  1  0
 57115  1  0
 61116  1  1
 64117  1  0
 64118  1  0
 64119  1  0
 67120  1  0
 67121  1  0
 67122  1  0
 68123  1  0
M  END


  Mrv1533004231517292D          

 68 73  0  0  0  0            999 V2000
   -0.2975    1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149    0.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -1.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150   -2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -3.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2738   -4.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1617   -4.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -5.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -6.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901   -5.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -5.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -4.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6539   -4.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7447   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -5.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0314   -4.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -4.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498   -3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106   -2.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   -2.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -2.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -1.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -1.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -0.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098   -2.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2959   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -0.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0767   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8338   -3.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3357   -2.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9478   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7201   -1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4849   -1.4765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391   -2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5815   -3.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855   -3.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477   -3.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   -4.5883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018   -4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397   -4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7856   -4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2197   -5.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290   -5.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851   -5.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119   -5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4202   -6.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686   -5.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -4.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -5.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0985   -5.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -5.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -6.8634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -5.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -5.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -3.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -4.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022   -3.5868    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 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  2  0  0  0  0
 19 21  1  0  0  0  0
 17 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
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 22 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 60 65  1  0  0  0  0
 16 65  1  0  0  0  0
 56 65  1  0  0  0  0
 59 66  1  0  0  0  0
 37 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219747

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C(=O)CCC(C)C(=O)OC2C3C(OC(C)=O)C45OC3(C)COC(=O)C3=CN=CC=C3C(C)C(C)(O)C(=O)OC(C(OC(C)=O)C(OC(C)=O)C4(COC1=O)C2OC(C)=O)C5(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C45H55NO22/c1-19-11-12-28(51)26(15-29(52)59-10)38(54)61-18-44-35(64-23(5)49)31(66-37(19)53)30-33(63-22(4)48)45(44)43(9,58)34(32(62-21(3)47)36(44)65-24(6)50)67-40(56)42(8,57)20(2)25-13-14-46-16-27(25)39(55)60-17-41(30,7)68-45/h13-14,16,19-20,26,30-36,57-58H,11-12,15,17-18H2,1-10H3

> <INCHI_KEY>
GSBZVVMZYQMZBG-UHFFFAOYSA-N

> <FORMULA>
C45H55NO22

> <MOLECULAR_WEIGHT>
961.92

> <EXACT_MASS>
961.321572415

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
92.57745622650626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.20537002400000143

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.091541651672584

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.012083593269994

> <JCHEM_PKA_STRONGEST_BASIC>
3.1754583739925004

> <JCHEM_POLAR_SURFACE_AREA>
316.35

> <JCHEM_REFRACTIVITY>
217.67880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.555   1.911   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.401   0.644   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.258  -1.002   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.351  -1.012   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.341  -2.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.708  -4.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.454  -5.159   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.036  -4.449   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.064  -6.634   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.511  -8.134   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.302  -9.232   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.252  -9.840   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.963  -9.937   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.472 -11.666   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.528 -10.288   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.153 -10.175   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.930  -8.556   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.087  -9.275   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.390  -9.185   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.342 -10.581   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.925  -7.731   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.245  -7.538   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.946  -6.577   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.500  -5.081   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.967  -5.134   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.282  -6.462   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.388  -5.914   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.341  -4.686   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.219  -3.269   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.620  -3.010   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.404  -1.664   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.672  -5.077   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.586  -3.352   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.019  -1.714   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.509  -0.176   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.477  -1.115   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.023  -5.826   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.960  -4.565   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      11.102  -3.529   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.677  -1.876   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.631  -3.720   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.698  -2.072   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.972  -2.756   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.745  -4.791   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.193  -4.051   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.152  -6.311   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.653  -5.965   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.702  -7.092   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      16.251  -8.565   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      14.750  -8.910   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.701  -7.783   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.666  -9.046   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.477 -10.461   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.441 -10.051   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.052 -10.831   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.422 -10.910   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.251 -12.537   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.901  -9.370   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.690  -8.305   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.069  -9.611   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.784  -9.394   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.358 -11.136   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       5.552 -12.812   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       4.342  -9.749   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.722 -10.843   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.018  -7.383   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.493  -8.558   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      10.457  -6.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   65                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   27   59                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    6   26                                                  
CONECT   26   25                                                            
CONECT   27   22   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   66                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   65                                             
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   22   60   66                                             
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   60   16   56                                                  
CONECT   66   59   37   67   68                                             
CONECT   67   66                                                            
CONECT   68   66                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  146    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1,.0,.0,.0,]pentatriaconta-23,25,27-trien-11-yl]acetic acid	Generator
Methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetic acid	Generator

Chemical Formula

C₄₅H₅₅NO₂₂

Average Mass

961.9200 Da

Monoisotopic Mass

961.32157 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C(=O)CCC(C)C(=O)OC2C3C(OC(C)=O)C45OC3(C)COC(=O)C3=CN=CC=C3C(C)C(C)(O)C(=O)OC(C(OC(C)=O)C(OC(C)=O)C4(COC1=O)C2OC(C)=O)C5(C)O

InChI Identifier

InChI=1S/C45H55NO22/c1-19-11-12-28(51)26(15-29(52)59-10)38(54)61-18-44-35(64-23(5)49)31(66-37(19)53)30-33(63-22(4)48)45(44)43(9,58)34(32(62-21(3)47)36(44)65-24(6)50)67-40(56)42(8,57)20(2)25-13-14-46-16-27(25)39(55)60-17-41(30,7)68-45/h13-14,16,19-20,26,30-36,57-58H,11-12,15,17-18H2,1-10H3

InChI Key

GSBZVVMZYQMZBG-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
Tripterygium hypoglaucum	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Agarofuran
Sesquiterpenoid
Macrolide
Pyridine carboxylic acid
Oxepane
Pyridine
1,3-dicarbonyl compound
Monosaccharide
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Heteroaromatic compound
Methyl ester
Ketone
Lactone
Carboxylic acid ester
Cyclic ketone
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.55	ALOGPS
logP	-0.21	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	316.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	217.68 m³·mol⁻¹	ChemAxon
Polarizability	92.58 Å³	ChemAxon
Number of Rings	6	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

477597

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate (NP0219747)

MOL for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

3D MOL for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

3D SDF for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

3D-SDF for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

PDB for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

3D PDB for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

SMILES for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

INCHI for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

Structure for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)

3D Structure for NP0219747 (methyl 2-[2,16,17,35-tetrakis(acetyloxy)-21,34-dihydroxy-7,21,22,32,34-pentamethyl-6,10,12,20,29-pentaoxo-5,13,19,30,33-pentaoxa-26-azahexacyclo[16.15.1.1⁴,¹⁵.0¹,¹⁵.0³,³².0²³,²⁸]pentatriaconta-23,25,27-trien-11-yl]acetate)