NP-MRD: Showing NP-Card for 8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate (NP0323531)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-12 03:00:47 UTC

Updated at

2022-09-12 03:00:47 UTC

NP-MRD ID

NP0323531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate

Description

8-Methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]Octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]Triacont-21-ene-7-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate is found in Schizanthus grahamii. 8-Methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]Octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]Triacont-21-ene-7-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507502D          

 63 71  0  0  0  0            999 V2000
    1.8180    6.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    6.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    5.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    6.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    4.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    4.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    5.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    4.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    3.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    2.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347   -0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838   -2.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -4.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -5.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717   -4.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -4.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -4.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -4.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -3.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    0.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808    3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 20 52  1  0  0  0  0
 22 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 55  1  0  0  0  0
 54 56  1  0  0  0  0
 46 56  1  0  0  0  0
 56 57  1  0  0  0  0
 21 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
M  END

     RDKit          3D

124132  0  0  0  0  0  0  0  0999 V2000
   12.3158   -1.3434   -2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9693   -1.0847   -1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7455   -0.0461   -0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8518    0.8807   -0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4108    0.2022   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1686    1.1986    0.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3609   -0.6399   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0496   -0.4526    0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6189   -1.7066    0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -2.3850   -0.1074 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2035   -1.9849    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.4837    0.4072 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7386   -0.1228    0.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198    0.4171    1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.5672    2.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    0.7804    1.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2867    1.8264    0.4485 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2051    3.1976    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    3.5158    2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    4.8496    2.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    5.8489    1.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    5.5431    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    4.2268    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153    1.0399    0.3166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1093    1.4385    1.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.4740    2.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712    2.6347    1.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6022    3.4643    0.8152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0007    3.3175    1.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9468    3.8094    0.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6134    2.6633   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5840    1.6544   -0.8516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4013    2.4166   -1.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    3.5931   -0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0646    4.5306   -0.5111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966    4.9555   -1.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737    0.9424   -1.9402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.3559   -2.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8345   -1.1368   -2.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5680   -1.0189   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8654   -0.9774   -0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3042   -0.6571    0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8986   -1.2285    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9720   -0.2838    1.8273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0448   -2.2255    1.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -2.7033    0.9003 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1909   -2.5282   -0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -3.2941   -0.6569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8897   -3.1352    0.3925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3564   -4.1772    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -4.8654    0.8258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8659   -4.2287    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493   -4.7345   -0.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -5.5307   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -1.9178    1.0267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -1.1329    1.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -1.1258    2.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -0.1642    0.7254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3837   -0.8609   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    0.2562   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975   -0.4330   -1.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8626   -1.8268   -1.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0800   -2.3692   -2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5514   -0.7882   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -2.4529   -2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0870   -1.0899   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699   -1.7601   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4880    1.7696    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3722    1.1893   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5391    0.3352    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934    0.4540    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1506   -1.3780    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5089   -2.3457    0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6970   -3.4851   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -2.4029   -0.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -2.4486    1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -0.2407    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    1.0401    2.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8658    1.7302   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    2.8065    2.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6249    5.1203    3.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160    6.8699    1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    6.3483   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    3.9899   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145    0.9658   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3123    4.5203    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143    3.9373    2.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1913    2.2700    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7034    4.4617    0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3021    2.9874   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2618    2.1625    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3519    1.0213    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142    1.6584   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808    2.7827   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    4.1077   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2432    4.2651   -2.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    5.3138   -2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2218    5.8749   -1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2752   -1.6403   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9200   -0.3257   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8147   -1.5576    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036    0.1751    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -2.3882    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -2.9840   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0890   -1.4771   -0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -3.1159   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8885   -3.4495    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467   -3.7156    2.3731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -4.8915    1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5885   -5.9111    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1492   -4.4189    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034   -4.6075    0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008   -6.0782    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363   -4.9635   -1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021   -6.3273   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -1.3005   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560   -1.6727   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607   -0.2249   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    1.2393   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220    0.5057   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.1371   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787   -3.1088   -2.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6278   -2.9483   -1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182   -1.6233   -2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 32 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  2  0
 41 42  1  0
 41 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 46 52  1  0
 52 51  1  0
 51 50  1  0
 50 49  1  0
 49 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  6
 49 48  1  0
 48 47  1  0
 48 53  1  0
 53 54  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 61  8  1  0
 58 16  1  0
 23 18  1  0
 62 10  1  0
 58 24  1  0
 34 28  1  0
 47 46  1  0
 35 30  1  0
 53 51  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  2 67  1  0
  4 68  1  0
  4 69  1  0
  4 70  1  0
  8 71  1  1
  9 72  1  0
  9 73  1  0
 10 74  1  6
 11 75  1  0
 11 76  1  0
 12 77  1  1
 60119  1  0
 60120  1  0
 61121  1  6
 63122  1  0
 63123  1  0
 63124  1  0
 16 78  1  1
 17 79  1  6
 24 85  1  6
 28 86  1  1
 29 87  1  0
 29 88  1  0
 30 89  1  1
 31 90  1  0
 31 91  1  0
 32 92  1  1
 33 93  1  0
 33 94  1  0
 34 95  1  6
 36 96  1  0
 36 97  1  0
 36 98  1  0
 40 99  1  0
 42100  1  0
 42101  1  0
 42102  1  0
 46103  1  1
 52111  1  0
 52112  1  0
 51110  1  1
 50108  1  0
 50109  1  0
 49107  1  6
 59116  1  0
 59117  1  0
 59118  1  0
 48106  1  6
 47104  1  0
 47105  1  0
 54113  1  0
 54114  1  0
 54115  1  0
 19 80  1  0
 20 81  1  0
 21 82  1  0
 22 83  1  0
 23 84  1  0
M  END


  Mrv1533004171507502D          

 63 71  0  0  0  0            999 V2000
    1.8180    6.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    5.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2419    6.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1728    6.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9884    5.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6658    6.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576    4.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    4.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    5.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503    4.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6150    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2639    3.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8116    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    4.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9740    3.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    2.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6750    1.9127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099    1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    0.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9630    0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1347   -0.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183   -1.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7392   -1.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6181   -2.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3828   -3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5522   -3.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -1.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838   -2.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1880   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5987   -4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8446   -4.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0676   -5.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717   -4.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1309   -4.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7902   -5.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -4.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -4.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -3.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371   -2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4682   -0.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2082    0.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    1.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3227    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478   -1.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -1.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -2.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4708    1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3404    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9808    3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7514    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2415    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 20 52  1  0  0  0  0
 22 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 44 55  1  0  0  0  0
 54 56  1  0  0  0  0
 46 56  1  0  0  0  0
 56 57  1  0  0  0  0
 21 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 58 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C1C(C2C(=O)OC3CC4CC(CC3N4C)OC(=O)C=C(C)C(=O)OC3CC4CC(OC(=O)C12C)C(C3)N4C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C48H61N3O12/c1-8-24(2)43(53)61-36-18-28-17-32(23-34(36)50(28)6)60-45(55)41-40(26-12-10-9-11-13-26)42-46(56)62-37-19-27-15-30(21-33(37)49(27)5)58-39(52)14-25(3)44(54)59-31-16-29-20-38(35(22-31)51(29)7)63-47(57)48(41,42)4/h8-14,27-38,40-42H,15-23H2,1-7H3

> <INCHI_KEY>
SFYKGMNTMLMWQE-UHFFFAOYSA-N

> <FORMULA>
C48H61N3O12

> <MOLECULAR_WEIGHT>
872.025

> <EXACT_MASS>
871.425524416

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
92.6275217331305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
4.437530409666666

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
8.61399600121396

> <JCHEM_POLAR_SURFACE_AREA>
167.51999999999998

> <JCHEM_REFRACTIVITY>
227.3362999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       3.394  11.203   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.787  10.547   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.052  11.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.923  12.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.445  10.771   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.710  11.650   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.574   9.236   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.968   8.580   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.163   9.552   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.667   9.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.348   7.841   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.693   6.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.194   6.091   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.982   7.041   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.597   7.796   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.151   6.359   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.664   5.252   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.114   3.814   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.593   3.570   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.085   2.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.617   2.460   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.458   0.928   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.907   0.330   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.731   1.631   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      17.052  -0.709   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.648  -2.193   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.180  -2.842   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.954  -4.404   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.514  -5.933   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.964  -6.318   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.948  -5.013   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.457  -3.412   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      16.583  -3.852   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      17.151  -2.421   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      16.051  -7.981   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.643  -8.725   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.060 -10.208   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      13.014  -8.825   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.444  -8.399   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.808  -9.802   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.070  -7.486   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.100  -8.682   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.828  -6.267   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.723  -4.925   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.170  -4.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.449  -2.894   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.721  -1.393   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.341  -0.605   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.722   0.278   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.317   0.812   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.942   2.306   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.927   1.087   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.802   2.139   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.996  -1.872   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.586  -3.553   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       7.997  -2.402   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       7.388  -3.816   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.812   3.431   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.569   4.952   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.764   5.923   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.203   5.373   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.446   3.853   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.251   2.882   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   52                                                  
CONECT   21   20   22   58                                                  
CONECT   22   21   23   52                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   56                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   20   22   53                                             
CONECT   53   52                                                            
CONECT   54   48   55   56                                                  
CONECT   55   54   44                                                       
CONECT   56   54   46   57                                                  
CONECT   57   56                                                            
CONECT   58   21   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   58                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Value	Source
8-Methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1,.0,.0,.0,]triacont-21-ene-7-carboxylic acid	Generator
8-Methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylic acid	Generator

Chemical Formula

C₄₈H₆₁N₃O₁₂

Average Mass

872.0250 Da

Monoisotopic Mass

871.42552 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1CC2CC(CC1N2C)OC(=O)C1C(C2C(=O)OC3CC4CC(CC3N4C)OC(=O)C=C(C)C(=O)OC3CC4CC(OC(=O)C12C)C(C3)N4C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C48H61N3O12/c1-8-24(2)43(53)61-36-18-28-17-32(23-34(36)50(28)6)60-45(55)41-40(26-12-10-9-11-13-26)42-46(56)62-37-19-27-15-30(21-33(37)49(27)5)58-39(52)14-25(3)44(54)59-31-16-29-20-38(35(22-31)51(29)7)63-47(57)48(41,42)4/h8-14,27-38,40-42H,15-23H2,1-7H3

InChI Key

SFYKGMNTMLMWQE-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
Schizanthus grahamii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Macrolide
Tropane alkaloid
Fatty acid ester
Monocyclic benzene moiety
Piperidine
N-alkylpyrrolidine
Benzenoid
Fatty acyl
Pyrrolidine
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Azacycle
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Carbonyl group
Organic oxide
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	3.3	ALOGPS
logP	4.44	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	8.61	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	167.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	227.34 m³·mol⁻¹	ChemAxon
Polarizability	92.63 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate (NP0323531)

MOL for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

3D MOL for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

3D SDF for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

3D-SDF for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

PDB for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

3D PDB for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

SMILES for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

INCHI for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

Structure for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)

3D Structure for NP0323531 (8-methyl-6-[(2-methylbut-2-enoyl)oxy]-8-azabicyclo[3.2.1]octan-3-yl 6,15,22,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.1¹⁴,¹⁸.0³,²⁷.0⁶,⁹.0¹²,¹⁶]triacont-21-ene-7-carboxylate)