NP-MRD: Showing NP-Card for 15-veratroyl-17-acety-19-oxodictizine (NP0031077)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:15:39 UTC

Updated at

2021-06-29 23:59:27 UTC

NP-MRD ID

NP0031077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-veratroyl-17-acety-19-oxodictizine

Provided By

JEOL Database JEOL Logo

Description

15-veratroyl-17-acety-19-oxodictizine is found in Aconitum variegatum. 15-veratroyl-17-acety-19-oxodictizine was first documented in 2005 (Diaz, J. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100153D          

 82 88  0  0  0  0            999 V2000
    1.1692   -4.9929   -4.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.8771   -5.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7465   -4.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.5872   -5.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.3787   -4.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.3198   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.9853   -2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.9514   -3.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9427   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.1749   -0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3891    2.3941    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9941    3.4363   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.1488   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5971    1.4224    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    1.8316   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.1823    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.8935   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.9273    1.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4192    4.1718    1.5147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009    3.7541    1.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0720    2.2455    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4764    1.2512    1.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    1.9032    2.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7914    0.6728    2.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5370    0.2509    3.8965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6889   -0.5004    4.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2458   -1.5888    3.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6066   -1.0742    2.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2574    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.0148    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.3313    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    1.3030    2.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    2.3652    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.7136    2.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5589    1.7995    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7371    0.3202    0.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3674   -0.4516    1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6772   -1.4788   -2.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -2.6770   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -3.7635   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.9492   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6320   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -5.5823   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -4.6970   -4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -1.6281   -6.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.5136   -5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    2.9924   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.1059   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.8266   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2916    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    2.9714    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    1.2942    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.5520   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.2168    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    4.9385    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    4.6350    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.9942    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    4.3948    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.3829    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.1373    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.4042    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.4000    3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1247    4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.2029    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9512    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.3937    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -2.0265    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.7644    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.9355    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -3.0005    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.0204    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    1.9771    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    2.9382    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    2.6187    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    2.4764    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.0100   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.1420   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.2274    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.4672   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -4.7973   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -3.0676   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -4.1856   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 10  9  1  0  0  0  0
 24 37  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
 28 37  1  0  0  0  0
 11 12  1  6  0  0  0
 24 25  1  1  0  0  0
 18 19  1  0  0  0  0
 21 20  1  1  0  0  0
 19 20  1  0  0  0  0
 24 22  1  0  0  0  0
  7  8  2  0  0  0  0
 38  6  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 21  1  0  0  0  0
 22 21  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  6  0  0  0
 38 39  2  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  3 39  1  0  0  0  0
 26 25  1  0  0  0  0
  3  2  1  0  0  0  0
 24 34  1  0  0  0  0
 39 40  1  0  0  0  0
 35 34  1  0  0  0  0
 40 41  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 11 13  1  0  0  0  0
 21 10  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 30 31  2  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
 30 32  1  0  0  0  0
 15 17  2  0  0  0  0
 34 32  1  0  0  0  0
 28 30  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 35 75  1  6  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 34 74  1  1  0  0  0
 37 78  1  6  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 22 59  1  6  0  0  0
 10 47  1  6  0  0  0
 18 54  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 12 48  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 38 79  1  0  0  0  0
  5 46  1  0  0  0  0
  4 45  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
M  END

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    1.1692   -4.9929   -4.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.8771   -5.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7465   -4.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.5872   -5.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.3787   -4.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.3198   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.9853   -2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.9514   -3.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9427   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.1749   -0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3891    2.3941    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9941    3.4363   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.1488   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.4224    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    1.8316   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.1823    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.8935   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.9273    1.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4192    4.1718    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.7541    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    2.2455    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4764    1.2512    1.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    1.9032    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.6728    2.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5370    0.2509    3.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.5004    4.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.5888    3.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -1.0742    2.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2574    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.0148    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.3313    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    1.3030    2.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    2.3652    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.7136    2.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5589    1.7995    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7371    0.3202    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.4516    1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6772   -1.4788   -2.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -2.6770   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -3.7635   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.9492   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6320   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -5.5823   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -4.6970   -4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -1.6281   -6.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.5136   -5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    2.9924   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.1059   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.8266   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2916    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    2.9714    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    1.2942    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.5520   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.2168    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    4.9385    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    4.6350    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.9942    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    4.3948    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.3829    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.1373    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.4042    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.4000    3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1247    4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.2029    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9512    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.3937    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -2.0265    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.7644    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.9355    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -3.0005    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.0204    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    1.9771    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    2.9382    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    2.6187    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    2.4764    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.0100   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.1420   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.2274    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.4672   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -4.7973   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -3.0676   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -4.1856   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 10  9  1  0
 24 37  1  0
  9  7  1  0
  7  6  1  0
 28 37  1  0
 11 12  1  6
 24 25  1  1
 18 19  1  0
 21 20  1  1
 19 20  1  0
 24 22  1  0
  7  8  2  0
 38  6  1  0
 37 36  1  0
 36 35  1  0
 35 21  1  0
 22 21  1  0
 26 27  1  0
 28 29  1  6
 38 39  2  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 39  1  0
 26 25  1  0
  3  2  1  0
 24 34  1  0
 39 40  1  0
 35 34  1  0
 40 41  1  0
 27 28  1  0
  2  1  1  0
 22 23  1  0
 11 13  1  0
 21 10  1  0
 13 14  1  0
 10 11  1  0
 30 31  2  0
 11 18  1  0
 14 15  1  0
 18 23  1  0
 15 16  1  0
 30 32  1  0
 15 17  2  0
 34 32  1  0
 28 30  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 25 62  1  0
 25 63  1  0
 35 75  1  6
 29 68  1  0
 29 69  1  0
 29 70  1  0
 34 74  1  1
 37 78  1  6
 36 76  1  0
 36 77  1  0
 22 59  1  6
 10 47  1  6
 18 54  1  1
 23 60  1  0
 23 61  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 12 48  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 38 79  1  0
  5 46  1  0
  4 45  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
M  END


  Mrv1652306202100153D          

 82 88  0  0  0  0            999 V2000
    1.1692   -4.9929   -4.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.8771   -5.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7465   -4.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.5872   -5.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.3787   -4.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.3198   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.9853   -2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.9514   -3.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9427   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.1749   -0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3891    2.3941    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9941    3.4363   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.1488   -0.0688 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5971    1.4224    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    1.8316   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.1823    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.8935   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.9273    1.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4192    4.1718    1.5147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0009    3.7541    1.1406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0720    2.2455    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4764    1.2512    1.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    1.9032    2.4769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7914    0.6728    2.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5370    0.2509    3.8965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6889   -0.5004    4.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2458   -1.5888    3.6343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6066   -1.0742    2.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2574    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.0148    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.3313    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    1.3030    2.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    2.3652    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.7136    2.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5589    1.7995    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7371    0.3202    0.2431 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3674   -0.4516    1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6772   -1.4788   -2.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -2.6770   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -3.7635   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.9492   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6320   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -5.5823   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -4.6970   -4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -1.6281   -6.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.5136   -5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    2.9924   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.1059   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.8266   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2916    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    2.9714    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    1.2942    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.5520   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.2168    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    4.9385    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    4.6350    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.9942    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    4.3948    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.3829    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.1373    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.4042    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.4000    3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1247    4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.2029    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9512    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.3937    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -2.0265    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.7644    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.9355    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -3.0005    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.0204    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    1.9771    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    2.9382    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    2.6187    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    2.4764    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.0100   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.1420   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.2274    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.4672   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -4.7973   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -3.0676   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -4.1856   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0  0  0  0
 10  9  1  0  0  0  0
 24 37  1  0  0  0  0
  9  7  1  0  0  0  0
  7  6  1  0  0  0  0
 28 37  1  0  0  0  0
 11 12  1  6  0  0  0
 24 25  1  1  0  0  0
 18 19  1  0  0  0  0
 21 20  1  1  0  0  0
 19 20  1  0  0  0  0
 24 22  1  0  0  0  0
  7  8  2  0  0  0  0
 38  6  1  0  0  0  0
 37 36  1  0  0  0  0
 36 35  1  0  0  0  0
 35 21  1  0  0  0  0
 22 21  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  6  0  0  0
 38 39  2  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  3 39  1  0  0  0  0
 26 25  1  0  0  0  0
  3  2  1  0  0  0  0
 24 34  1  0  0  0  0
 39 40  1  0  0  0  0
 35 34  1  0  0  0  0
 40 41  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
 22 23  1  0  0  0  0
 11 13  1  0  0  0  0
 21 10  1  0  0  0  0
 13 14  1  0  0  0  0
 10 11  1  0  0  0  0
 30 31  2  0  0  0  0
 11 18  1  0  0  0  0
 14 15  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
 30 32  1  0  0  0  0
 15 17  2  0  0  0  0
 34 32  1  0  0  0  0
 28 30  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 35 75  1  6  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 34 74  1  1  0  0  0
 37 78  1  6  0  0  0
 36 76  1  0  0  0  0
 36 77  1  0  0  0  0
 22 59  1  6  0  0  0
 10 47  1  6  0  0  0
 18 54  1  1  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 12 48  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 38 79  1  0  0  0  0
  5 46  1  0  0  0  0
  4 45  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@]23C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]12C([H])([H])C([H])([H])C([H])([H])[C@]4(C(=O)N(C([H])([H])[H])[C@]1([H])[C@]3([H])C([H])([H])[C@@]24[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H41NO8/c1-17(34)40-16-32(37)19-9-12-30(27(32)41-26(35)18-7-8-21(38-4)22(13-18)39-5)20-15-23-29(2)10-6-11-31(23,24(30)14-19)25(20)33(3)28(29)36/h7-8,13,19-20,23-25,27,37H,6,9-12,14-16H2,1-5H3/t19-,20-,23+,24+,25+,27-,29+,30-,31-,32-/m0/s1

> <INCHI_KEY>
JHLIWGRBPZFFBH-IOHINLLKSA-N

> <FORMULA>
C32H41NO8

> <MOLECULAR_WEIGHT>
567.679

> <EXACT_MASS>
567.283217284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.580662239623535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-11-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.8802997423333343

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.817628177465071

> <JCHEM_PKA_STRONGEST_BASIC>
0.8772483109773633

> <JCHEM_POLAR_SURFACE_AREA>
111.6

> <JCHEM_REFRACTIVITY>
146.8575

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-11-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    1.1692   -4.9929   -4.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.8771   -5.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7465   -4.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.5872   -5.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.3787   -4.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.3198   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.9853   -2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.9514   -3.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9427   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.1749   -0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3891    2.3941    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9941    3.4363   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.1488   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.4224    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    1.8316   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.1823    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.8935   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.9273    1.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4192    4.1718    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.7541    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    2.2455    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4764    1.2512    1.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    1.9032    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.6728    2.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5370    0.2509    3.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.5004    4.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.5888    3.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -1.0742    2.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2574    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.0148    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.3313    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    1.3030    2.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    2.3652    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.7136    2.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5589    1.7995    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7371    0.3202    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.4516    1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6772   -1.4788   -2.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -2.6770   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -3.7635   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.9492   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6320   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -5.5823   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -4.6970   -4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -1.6281   -6.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.5136   -5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    2.9924   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.1059   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.8266   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2916    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    2.9714    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    1.2942    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.5520   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.2168    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    4.9385    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    4.6350    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.9942    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    4.3948    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.3829    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.1373    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.4042    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.4000    3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1247    4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.2029    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9512    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.3937    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -2.0265    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.7644    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.9355    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -3.0005    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.0204    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    1.9771    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    2.9382    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    2.6187    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    2.4764    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.0100   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.1420   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.2274    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.4672   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -4.7973   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -3.0676   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -4.1856   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 10  9  1  0
 24 37  1  0
  9  7  1  0
  7  6  1  0
 28 37  1  0
 11 12  1  6
 24 25  1  1
 18 19  1  0
 21 20  1  1
 19 20  1  0
 24 22  1  0
  7  8  2  0
 38  6  1  0
 37 36  1  0
 36 35  1  0
 35 21  1  0
 22 21  1  0
 26 27  1  0
 28 29  1  6
 38 39  2  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 39  1  0
 26 25  1  0
  3  2  1  0
 24 34  1  0
 39 40  1  0
 35 34  1  0
 40 41  1  0
 27 28  1  0
  2  1  1  0
 22 23  1  0
 11 13  1  0
 21 10  1  0
 13 14  1  0
 10 11  1  0
 30 31  2  0
 11 18  1  0
 14 15  1  0
 18 23  1  0
 15 16  1  0
 30 32  1  0
 15 17  2  0
 34 32  1  0
 28 30  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 25 62  1  0
 25 63  1  0
 35 75  1  6
 29 68  1  0
 29 69  1  0
 29 70  1  0
 34 74  1  1
 37 78  1  6
 36 76  1  0
 36 77  1  0
 22 59  1  6
 10 47  1  6
 18 54  1  1
 23 60  1  0
 23 61  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 12 48  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 38 79  1  0
  5 46  1  0
  4 45  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.169  -4.993  -4.840  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.415  -3.877  -5.313  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.595  -2.747  -4.563  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.900  -1.587  -5.278  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.108  -0.379  -4.607  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.998  -0.320  -3.212  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.230   0.985  -2.542  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.740   1.951  -3.084  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.804   0.943  -1.252  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.911   2.175  -0.525  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.389   2.394   0.028  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.994   3.436  -0.767  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.313   1.149  -0.069  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.597   1.422   0.531  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.576   1.832  -0.324  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.810   2.182   0.449  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.484   1.894  -1.541  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.313   2.927   1.507  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.419   4.172   1.515  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.001   3.754   1.141  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.072   2.245   0.690  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.476   1.251   1.747  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.649   1.903   2.477  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.791   0.673   2.456  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.537   0.251   3.897  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.689  -0.500   4.546  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.246  -1.589   3.634  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.607  -1.074   2.223  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.136  -2.257   1.393  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.712  -0.015   2.372  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.897  -0.331   2.469  0.00  0.00           O+0
HETATM   32  N   UNK     0      -3.270   1.303   2.455  0.00  0.00           N+0
HETATM   33  C   UNK     0      -4.247   2.365   2.624  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.890   1.714   2.179  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.559   1.800   0.648  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.737   0.320   0.243  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.367  -0.452   1.545  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.677  -1.479  -2.495  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.443  -2.677  -3.174  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.094  -3.764  -2.415  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.323  -3.949  -2.454  0.00  0.00           C+0
HETATM   42  H   UNK     0       1.389  -5.632  -5.700  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.576  -5.582  -4.135  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.125  -4.697  -4.392  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.992  -1.628  -6.361  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.359   0.514  -5.179  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.637   2.992  -1.207  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.061   3.106  -1.689  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.451   0.827  -1.105  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.902   0.292   0.469  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.584   2.971   1.171  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.194   1.294   0.957  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.576   2.552  -0.239  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.304   3.217   1.875  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.788   4.939   0.824  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.420   4.635   2.509  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.644   3.994   1.989  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.368   4.395   0.328  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.918   0.383   1.240  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.374   1.137   2.774  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.324   2.404   3.396  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.347  -0.400   3.920  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.298   1.125   4.513  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.482   0.203   4.824  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.347  -0.951   5.486  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.504  -2.394   3.551  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.129  -2.026   4.118  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.963  -2.764   1.903  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.516  -1.936   0.418  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.349  -3.001   1.219  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.922   3.020   3.437  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.240   1.977   2.863  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.305   2.938   1.694  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.712   2.619   2.760  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.202   2.476   0.080  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.122   0.010  -0.596  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.771   0.142  -0.072  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.619  -1.227   1.338  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.595  -1.467  -1.412  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.566  -4.797  -1.806  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.847  -3.068  -2.067  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.670  -4.186  -3.465  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1                                                       
CONECT    3    4   39    2                                                  
CONECT    4    5    3   45                                                  
CONECT    5    6    4   46                                                  
CONECT    6    7   38    5                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   10    7                                                       
CONECT   10    9   21   11   47                                             
CONECT   11   12   13   10   18                                             
CONECT   12   11   48                                                       
CONECT   13   11   14   49   50                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   51   52   53                                             
CONECT   17   15                                                            
CONECT   18   19   11   23   54                                             
CONECT   19   18   20   55   56                                             
CONECT   20   21   19   57   58                                             
CONECT   21   20   35   22   10                                             
CONECT   22   24   21   23   59                                             
CONECT   23   22   18   60   61                                             
CONECT   24   37   25   22   34                                             
CONECT   25   24   26   62   63                                             
CONECT   26   27   25   64   65                                             
CONECT   27   26   28   66   67                                             
CONECT   28   37   29   27   30                                             
CONECT   29   28   68   69   70                                             
CONECT   30   31   32   28                                                  
CONECT   31   30                                                            
CONECT   32   33   30   34                                                  
CONECT   33   32   71   72   73                                             
CONECT   34   24   35   32   74                                             
CONECT   35   36   21   34   75                                             
CONECT   36   37   35   76   77                                             
CONECT   37   24   28   36   78                                             
CONECT   38    6   39   79                                                  
CONECT   39   38    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   80   81   82                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47   10                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   25                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   33                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  176    0
END

RDKit          3D

82 88  0  0  0  0  0  0  0  0999 V2000
    1.1692   -4.9929   -4.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4152   -3.8771   -5.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -2.7465   -4.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9001   -1.5872   -5.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1079   -0.3787   -4.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9979   -0.3198   -3.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.9853   -2.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.9514   -3.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.9427   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    2.1749   -0.5247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3891    2.3941    0.0278 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9941    3.4363   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3131    1.1488   -0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.4224    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5758    1.8316   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101    2.1823    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    1.8935   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    2.9273    1.5073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4192    4.1718    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.7541    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720    2.2455    0.6897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4764    1.2512    1.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6486    1.9032    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7914    0.6728    2.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5370    0.2509    3.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.5004    4.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -1.5888    3.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -1.0742    2.2234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1356   -2.2574    1.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7121   -0.0148    2.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966   -0.3313    2.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    1.3030    2.4553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    2.3652    2.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902    1.7136    2.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5589    1.7995    0.6483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7371    0.3202    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3674   -0.4516    1.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6772   -1.4788   -2.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430   -2.6770   -3.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943   -3.7635   -2.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -3.9492   -2.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.6320   -5.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -5.5823   -4.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -4.6970   -4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -1.6281   -6.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.5136   -5.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    2.9924   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614    3.1059   -1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    0.8266   -1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9019    0.2916    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    2.9714    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1942    1.2942    0.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    2.5520   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    3.2168    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    4.9385    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    4.6350    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435    3.9942    1.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3678    4.3948    0.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    0.3829    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3744    1.1373    2.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    2.4042    3.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -0.4000    3.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977    1.1247    4.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.2029    4.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -0.9512    5.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -2.3937    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1287   -2.0265    4.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9626   -2.7644    1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5158   -1.9355    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -3.0005    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    3.0204    3.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2404    1.9771    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054    2.9382    1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    2.6187    2.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    2.4764    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221    0.0100   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7708    0.1420   -0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.2274    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950   -1.4672   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5658   -4.7973   -1.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -3.0676   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697   -4.1856   -3.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 33  1  0
 10  9  1  0
 24 37  1  0
  9  7  1  0
  7  6  1  0
 28 37  1  0
 11 12  1  6
 24 25  1  1
 18 19  1  0
 21 20  1  1
 19 20  1  0
 24 22  1  0
  7  8  2  0
 38  6  1  0
 37 36  1  0
 36 35  1  0
 35 21  1  0
 22 21  1  0
 26 27  1  0
 28 29  1  6
 38 39  2  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 39  1  0
 26 25  1  0
  3  2  1  0
 24 34  1  0
 39 40  1  0
 35 34  1  0
 40 41  1  0
 27 28  1  0
  2  1  1  0
 22 23  1  0
 11 13  1  0
 21 10  1  0
 13 14  1  0
 10 11  1  0
 30 31  2  0
 11 18  1  0
 14 15  1  0
 18 23  1  0
 15 16  1  0
 30 32  1  0
 15 17  2  0
 34 32  1  0
 28 30  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 25 62  1  0
 25 63  1  0
 35 75  1  6
 29 68  1  0
 29 69  1  0
 29 70  1  0
 34 74  1  1
 37 78  1  6
 36 76  1  0
 36 77  1  0
 22 59  1  6
 10 47  1  6
 18 54  1  1
 23 60  1  0
 23 61  1  0
 33 71  1  0
 33 72  1  0
 33 73  1  0
 12 48  1  0
 19 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 38 79  1  0
  5 46  1  0
  4 45  1  0
 41 80  1  0
 41 81  1  0
 41 82  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 13 49  1  0
 13 50  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₁NO₈

Average Mass

567.6790 Da

Monoisotopic Mass

567.28322 Da

IUPAC Name

(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-11-yl 3,4-dimethoxybenzoate

Traditional Name

(1R,5R,8R,9R,10R,11S,12R,13S,15S,16S)-12-[(acetyloxy)methyl]-12-hydroxy-5,7-dimethyl-6-oxo-7-azahexacyclo[7.6.2.2^{10,13}.0^{1,8}.0^{5,16}.0^{10,15}]nonadecan-11-yl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])[C@]23C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]12C([H])([H])C([H])([H])C([H])([H])[C@]4(C(=O)N(C([H])([H])[H])[C@]1([H])[C@]3([H])C([H])([H])[C@@]24[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H41NO8/c1-17(34)40-16-32(37)19-9-12-30(27(32)41-26(35)18-7-8-21(38-4)22(13-18)39-5)20-15-23-29(2)10-6-11-31(23,24(30)14-19)25(20)33(3)28(29)36/h7-8,13,19-20,23-25,27,37H,6,9-12,14-16H2,1-5H3/t19-,20-,23+,24+,25+,27-,29+,30-,31-,32-/m0/s1

InChI Key

JHLIWGRBPZFFBH-IOHINLLKSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum variegatum	JEOL database	Diaz, J. G., et al, Phytochemistry 66, 837 (2005)

Chemical Taxonomy

Classification

Not classified

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	3.51	ALOGPS
logP	2.88	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	12.82	ChemAxon
pKa (Strongest Basic)	0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.86 m³·mol⁻¹	ChemAxon
Polarizability	60.58 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Diaz, J. G., et al. (2005). Diaz, J. G., et al, Phytochemistry 66, 837 (2005) . Phytochem..

Showing NP-Card for 15-veratroyl-17-acety-19-oxodictizine (NP0031077)

MOL for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

3D MOL for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

3D SDF for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

3D-SDF for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

PDB for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

3D PDB for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

SMILES for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

INCHI for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

Structure for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)

3D Structure for NP0031077 (15-veratroyl-17-acety-19-oxodictizine)