NP-MRD: Showing NP-Card for (2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid (NP0309654)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 04:24:04 UTC

Updated at

2022-09-11 04:24:04 UTC

NP-MRD ID

NP0309654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2R)-3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}-2-methylpropanoic 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)-3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}-2-methylpropanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206242D          

 52 58  0  0  1  0            999 V2000
   -0.3986    1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.8126    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
   -1.0710   -2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -2.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -3.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -5.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -5.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -3.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -3.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -1.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0271   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -1.1055    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
    1.3369   -2.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -3.8396    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
    1.3714    0.9089    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
   -0.5734    0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.1886    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
    2.5435    0.6287    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
    4.5395   -0.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.3616    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
    3.6614   -2.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -3.4193    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  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  0  0  0  0
 20 21  1  6  0  0  0
 20 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  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
    1.0054    2.3567    3.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    1.1325    2.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    1.3158    1.1199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    1.4505    0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    0.9851   -1.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6343    0.1326   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    0.7103   -1.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121    1.6261   -2.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    2.1899   -3.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    2.0132   -2.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    2.9175   -3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8924    3.2615   -2.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    2.6655   -1.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754    1.7571   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    1.4372   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.5217   -0.4831 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -0.7279   -0.5984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298   -1.2313   -1.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2530   -1.6110    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331   -2.4412    1.2176 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0528   -3.3483    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204   -1.5673    2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1665   -1.5829    2.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -0.7402    2.9982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    2.1189   -2.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    2.8027   -2.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    2.4482   -0.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3901    3.2310    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    4.2304    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    1.0276   -0.5726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4556    0.8032    0.8666 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4360   -0.7007    0.9207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8692   -1.1971    2.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.0108   -0.3164 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9021   -2.2239   -0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -3.2162   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    0.1751   -1.2466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8121   -1.3174    0.7755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5741   -2.7168    0.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -0.9661    1.9187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9835   -0.3285    1.6680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0175   -1.1975    2.0435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8696   -0.6319    2.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2303    0.0108    0.2162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2973    1.1361   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003    0.4459   -0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3066   -1.0176   -0.5906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8368   -1.1829   -0.5839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1196   -2.3446    0.1388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8087   -3.4173   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0557   -4.6023    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169   -3.3514   -1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    2.5765    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    2.0934    4.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    3.1866    3.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454    0.8191    3.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    0.3304    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4820    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025    0.8375    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795   -0.0802   -2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6984   -0.8504   -1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961    3.3999   -3.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4302    3.9743   -3.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5768    2.9460   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4038    1.3122   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8481   -1.1962   -2.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -2.2514   -0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -1.0288    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807   -3.0802    1.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8611   -2.8100   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103   -3.9337   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059   -4.0781    1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -0.4479    3.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947    2.8597   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    1.7039   -3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357    3.9131   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.6237   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679    2.8316   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2209    3.8192    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    4.8314    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4046    4.9762   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1455    1.2486    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9710   -2.1612    2.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429   -1.0691    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3330   -4.1975   -1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -3.0159   -1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -3.3850    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.1455   -2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630   -3.1686    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0976   -0.2580    2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -1.8549    2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1472    0.6025    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6526   -1.3817    3.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4223    0.1883    2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790   -0.1949    3.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2628    0.2882    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9263    1.6031    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8577    1.8537   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3373    0.5633   -2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862   -1.6831   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2251   -1.1948   -1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -5.3435    0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0687   -5.0099    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0176   -4.2738    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  6
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 24  1  0
 22 23  2  0
  5 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 27  1  6
 30 46  1  0
 46 45  1  0
 45 44  1  0
 44 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 47  1  0
 47 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 38 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 32 31  1  0
 31  3  1  0
 37  5  1  0
 15 10  1  0
 37 30  1  0
 31 30  1  0
 47 46  1  0
 41 44  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  4 58  1  0
  4 59  1  0
  6 60  1  0
  6 61  1  0
 11 62  1  0
 12 63  1  0
 13 64  1  0
 14 65  1  0
 18 66  1  0
 19 67  1  0
 19 68  1  0
 20 69  1  1
 21 70  1  0
 21 71  1  0
 21 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  6
 29 79  1  0
 29 80  1  0
 29 81  1  0
 46 99  1  6
 45 97  1  0
 45 98  1  0
 44 96  1  1
 48101  1  6
 51102  1  0
 51103  1  0
 51104  1  0
 47100  1  6
 39 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  1
 43 93  1  0
 43 94  1  0
 43 95  1  0
 33 83  1  0
 34 84  1  1
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  6
 31 82  1  1
M  END


  Mrv1652309112206242D          

 52 58  0  0  1  0            999 V2000
   -0.3986    1.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.8126    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
   -1.0710   -2.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326   -2.8284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2542   -2.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298   -2.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -3.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -4.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -5.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -5.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -4.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218   -3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -3.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7190   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0650   -3.8767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8487   -1.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0271   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3243   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -0.2817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -1.1055    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
    1.3369   -2.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6377   -3.8396    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
    1.3714    0.9089    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
   -0.5734    0.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4728    0.1886    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
    2.5435    0.6287    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
    4.5395   -0.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    0.3616    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
    3.6614   -2.3619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4791   -2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0843   -2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6621   -3.4193    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  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  0  0  0  0
 20 21  1  6  0  0  0
 20 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  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0309654

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H52N2O12/c1-7-40-17-35(18-51-33(45)21-10-8-9-11-24(21)39-27(42)14-19(2)32(43)44)13-12-26(49-5)37-23-15-22-25(48-4)16-36(46,28(23)29(22)52-20(3)41)38(47,34(37)40)31(50-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,46-47H,7,12-18H2,1-6H3,(H,39,42)(H,43,44)/t19-,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1

> <INCHI_KEY>
VGMZBNRZEBRQAU-RGZLIBPPSA-N

> <FORMULA>
C38H52N2O12

> <MOLECULAR_WEIGHT>
728.836

> <EXACT_MASS>
728.352025122

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
77.34934731393537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.6215017957849807

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.1120278326708695

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2148327036489723

> <JCHEM_PKA_STRONGEST_BASIC>
9.679583551352698

> <JCHEM_POLAR_SURFACE_AREA>
193.87999999999994

> <JCHEM_REFRACTIVITY>
185.62319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.744   3.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.117   1.517   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      -1.999  -3.819   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.674  -5.280   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.208  -5.419   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.096  -4.161   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.854  -6.817   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.966  -8.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.612  -9.474   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.145  -9.614   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.033  -8.355   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.387  -6.957   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -7.275  -5.699   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -8.809  -5.839   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.455  -7.237   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.697  -4.580   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.051  -3.182   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.517  -3.042   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.939  -1.924   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.293  -0.526   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -11.472  -2.064   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       2.496  -5.570   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.057  -7.167   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       2.560   1.697   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      -1.070   0.265   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.749   0.352   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       4.748   1.174   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       8.474  -0.678   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.312   0.675   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       6.835  -4.409   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.361  -4.881   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.491  -3.834   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.703  -6.383   0.000  0.00  0.00           O+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                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   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                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₈H₅₂N₂O₁₂

Average Mass

728.8360 Da

Monoisotopic Mass

728.35203 Da

IUPAC Name

(2R)-3-{[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-13-yl]methoxy}carbonyl)phenyl]-C-hydroxycarbonimidoyl}-2-methylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H52N2O12/c1-7-40-17-35(18-51-33(45)21-10-8-9-11-24(21)39-27(42)14-19(2)32(43)44)13-12-26(49-5)37-23-15-22-25(48-4)16-36(46,28(23)29(22)52-20(3)41)38(47,34(37)40)31(50-6)30(35)37/h8-11,19,22-23,25-26,28-31,34,46-47H,7,12-18H2,1-6H3,(H,39,42)(H,43,44)/t19-,22-,23-,25+,26+,28-,29+,30-,31+,34+,35+,36-,37+,38-/m1/s1

InChI Key

VGMZBNRZEBRQAU-RGZLIBPPSA-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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
1,2-diol
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Amino acid
Tertiary amine
Tertiary aliphatic amine
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Azacycle
Carboxylic acid
Organic 1,3-dipolar compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organoheterocyclic compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Amine
Hydrocarbon derivative
Organopnictogen 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	-1.6	ChemAxon
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	9.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.88 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	185.62 m³·mol⁻¹	ChemAxon
Polarizability	77.35 Å³	ChemAxon
Number of Rings	7	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

162994400

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid (NP0309654)

MOL for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

3D MOL for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

3D SDF for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

3D-SDF for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

PDB for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

3D PDB for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

SMILES for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

INCHI for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

Structure for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)

3D Structure for NP0309654 ((2r)-3-{[2-({[(1s,2r,3r,4s,5r,6s,8r,9s,10s,13s,16s,17r,18s)-4-(acetyloxy)-11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-13-yl]methoxy}carbonyl)phenyl]-c-hydroxycarbonimidoyl}-2-methylpropanoic acid)