NP-MRD: Showing NP-Card for (2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid (NP0270668)

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Record Information

Version

2.0

Created at

2022-09-08 16:41:49 UTC

Updated at

2022-09-08 16:41:50 UTC

NP-MRD ID

NP0270668

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid

Description

(2R)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. Based on a literature review very few articles have been published on (2R)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082218412D          

 54 60  0  0  1  0            999 V2000
   -0.4132    1.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0838   -2.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -2.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3834   -4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977   -5.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -5.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -5.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6615   -3.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850   -3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540   -4.3663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9396   -2.9399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7631   -2.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564   -0.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8488   -1.5630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5838   -2.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4473   -3.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3960    0.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5168    0.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4212    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5880    0.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5406   -0.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0339    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7356   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -2.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798   -1.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906   -3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083   -3.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871   -3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31  3  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 34  1  1  0  0  0
  5 37  1  0  0  0  0
 30 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
 30 46  1  0  0  0  0
 47 46  1  1  0  0  0
 38 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
    6.5370    3.1121   -2.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626    3.2161   -2.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    2.3218   -1.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6429    2.4492   -1.8621 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464    1.1798   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228   -0.1051   -1.7354 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6399   -0.1557   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221   -1.2928   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.5229   -1.5357 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6967   -1.1932   -0.0881 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739   -2.3685    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097   -3.2100    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -4.3702    1.7899 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1816   -4.6642    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683   -3.8008    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8425   -2.6549    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -1.7678   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3814   -0.7216   -0.9643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597   -2.0669   -0.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4951   -1.6446   -1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.4271   -0.4126 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7986    0.7191   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022    2.0280   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    2.0590    0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3450    1.8987    1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    2.9674    2.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    0.9908   -0.1317 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4652    0.2402    1.1155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2772   -0.1707    1.7639 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -0.8531    3.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -0.6495    3.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -0.8010    1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816   -0.8788    0.5255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5005   -1.9168    1.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3643   -1.3134   -0.6290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1423   -1.7294   -1.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1140   -3.0487   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -0.1256   -0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5851   -0.2935    0.0165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2647   -1.3965   -0.5673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3694    0.2392    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    1.6975    1.2187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9599    1.9372    1.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0839    2.6911    2.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    2.4655   -0.0469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8774    2.7692   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    1.5944   -0.8620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3792    0.6648   -1.1238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6424    1.5398   -1.1954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7967    0.7867   -0.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9389    0.7026   -1.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474    1.3256   -2.6823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1333   -0.0770   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6782    0.4558    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2182    0.1850   -2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653    3.0289   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5532    1.2647   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9943    1.2602   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8757   -0.1594   -2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595    0.2572   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9927    0.4289   -0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9795   -1.2257   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5710   -2.8312   -2.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0539   -2.9726    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1555   -5.0304    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -5.5644    2.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -4.0370    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -2.5162   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750   -1.3769   -2.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.5465   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    0.8057    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    2.2541   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367    2.8198   -0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821    3.0544    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    2.6851    3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5178    3.9195    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9890    3.0048    2.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    0.8919    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -0.3208    3.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.9197    2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752    0.3909    3.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -0.8299    4.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612   -1.3435    3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -0.5750    1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -1.9014    1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3665   -1.9800    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -2.1904   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7290   -3.1833   -2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907   -3.3439   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    0.0802   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -2.1881   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8733   -0.0359    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3563   -0.3113    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 78  1  1
M  END


  Mrv1652309082218412D          

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  1  2  1  0  0  0  0
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  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31  3  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 37 34  1  1  0  0  0
  5 37  1  0  0  0  0
 30 37  1  0  0  0  0
 32 38  1  0  0  0  0
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 41 42  1  6  0  0  0
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 41 44  1  0  0  0  0
 44 45  1  1  0  0  0
 46 45  1  1  0  0  0
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 47 46  1  1  0  0  0
 38 47  1  0  0  0  0
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 49 50  1  0  0  0  0
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 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270668

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(O)[C@H](C)CC(O)=N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C(C)C)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-33(45)21(4)15-28(41)44)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2,41,44)(H,42,45)/t21-,23-,24-,26+,27+,29-,30+,31-,32+,36+,37+,38-,39+,40-/m1/s1

> <INCHI_KEY>
PMEBDXHVOQIYRW-HVGHHXIRSA-N

> <FORMULA>
C40H57N3O11

> <MOLECULAR_WEIGHT>
755.906

> <EXACT_MASS>
755.399309667

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
81.4049815598978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid

> <JCHEM_LOGP>
-2.9277843805893005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
4.95270420286705

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1830741478401068

> <JCHEM_PKA_STRONGEST_BASIC>
12.623789602967904

> <JCHEM_POLAR_SURFACE_AREA>
200.65999999999994

> <JCHEM_REFRACTIVITY>
207.5834

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.771   3.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.981   1.554   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.023  -3.772   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.742  -5.211   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.894  -6.496   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.356  -6.404   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.582  -7.873   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.734  -9.159   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.422 -10.536   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.960 -10.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.808  -9.343   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.120  -7.966   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.968  -6.681   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -6.505  -6.773   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.194  -8.150   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.354  -5.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.891  -5.580   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.665  -4.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.514  -2.825   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -6.825  -1.448   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -9.051  -2.918   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.956  -5.318   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.702  -6.918   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.606   1.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.965   0.370   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.653   0.461   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.831   1.077   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.476  -0.692   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.397   0.605   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.973  -4.200   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.542  -4.410   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.482  -3.190   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.129  -5.834   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.655  -6.038   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.189  -7.054   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25   37                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    5   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   37   46                                             
CONECT   31   30    3   32                                                  
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34    5   30                                                  
CONECT   38   32   39   40   47                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   30   47                                                  
CONECT   47   46   38   48                                                  
CONECT   48   47   44   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
(2R)-N-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidate	Generator

Chemical Formula

C₄₀H₅₇N₃O₁₁

Average Mass

755.9060 Da

Monoisotopic Mass

755.39931 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(COC(=O)C3=CC=CC=C3N=C(O)[C@H](C)CC(O)=N)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)C(C)C)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14

InChI Identifier

InChI=1S/C40H57N3O11/c1-8-43-18-37(19-53-35(47)22-11-9-10-12-25(22)42-33(45)21(4)15-28(41)44)14-13-27(51-6)39-24-16-23-26(50-5)17-38(48,29(24)30(23)54-34(46)20(2)3)40(49,36(39)43)32(52-7)31(37)39/h9-12,20-21,23-24,26-27,29-32,36,48-49H,8,13-19H2,1-7H3,(H2,41,44)(H,42,45)/t21-,23-,24-,26+,27+,29-,30+,31-,32+,36+,37+,38-,39+,40-/m1/s1

InChI Key

PMEBDXHVOQIYRW-HVGHHXIRSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
Quinolidine
Benzoate ester
Alkaloid or derivatives
Benzoic acid or derivatives
Benzoyl
Azepane
Dicarboxylic acid or derivatives
Benzenoid
Piperidine
Monocyclic benzene moiety
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
1,2-diol
1,2-aminoalcohol
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Dialkyl ether
Ether
Alcohol
Organic oxygen compound
Carbonyl group
Amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen 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

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

163186815

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid (NP0270668)

MOL for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D MOL for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D SDF for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D-SDF for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

PDB for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D PDB for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

SMILES for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

INCHI for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

Structure for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)

3D Structure for NP0270668 ((2r)-n-[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-4-[(2-methylpropanoyl)oxy]-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-2-methylbutanediimidic acid)