NP-MRD: Showing NP-Card for 10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0291166)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-09 22:09:26 UTC

Updated at

2022-09-09 22:09:26 UTC

NP-MRD ID

NP0291166

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

Description

10,12,13,14,16,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 3,4-dimethoxybenzoate belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids. 10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate is found in Veratrum dahuricum. 10,12,13,14,16,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 3,4-dimethoxybenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507462D          

 48 55  0  0  0  0            999 V2000
   -5.3044   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -2.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 31 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
   11.1093    1.0424    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145    1.5011    1.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7210    0.6568    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993   -0.5896    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8077   -1.4058    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -1.0028    0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254   -1.9123    0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.0656   -0.1092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -1.5852    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -2.4435    0.3255 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1101   -2.6420    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -2.8475    1.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303   -2.6043   -0.1326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1019   -3.3902   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -2.9278   -1.1387 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7176   -2.8640   -2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329   -1.7467   -2.8400 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1593   -1.2350   -4.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495   -0.6840   -1.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0713   -1.1435   -0.4041 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9602   -0.4367    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -0.3064   -0.6596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2361    0.4081   -0.3158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1368    1.4088    0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745    1.6134    1.3115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036    0.7414    2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198    0.5868    2.8295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5207    1.7902    3.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724    0.3157    1.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    0.6613    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4938    1.7411    0.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0349    1.9340   -1.0726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7822    3.4145   -1.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1922    1.6999   -1.8658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510    1.0327   -1.5093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0678    1.5322   -2.5843 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4254    2.6978   -2.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178    0.4634   -2.9335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3853    0.9031   -4.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.3275   -1.7529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6222    1.5089   -1.2569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -0.8363   -0.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1484   -1.7986   -0.7607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8581   -1.2936   -1.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    0.2613    1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4332    1.1402    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2605    2.3383    1.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    3.5001    2.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4138    0.2889    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    1.8568    1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2252    0.5688    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9082   -0.9598    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9615   -2.3982   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -3.4327   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5669   -3.4834    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2766   -1.7439    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -3.8990    1.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -2.2069    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -3.5823   -1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -4.4154    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247   -2.9870    0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -3.9225   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358   -2.8439   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -3.8126   -2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -2.0527   -3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901   -2.0036   -4.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -0.0858   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -1.0020    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6634    0.5964    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -1.3081   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -0.3750    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989    2.3156    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    0.8829    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317    1.1415    3.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2745   -0.2879    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1687   -0.2994    3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7264    1.9881    4.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6971    2.6896    3.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4375    1.5264    4.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0247    0.8642    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3860   -0.7689    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.2310   -0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4273    1.1079   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674    2.6834    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    3.7127   -2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8002    3.8923   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    3.8530   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0044    2.0127   -2.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.1290   -1.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    1.5821   -3.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    3.1256   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -0.4581   -3.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1217    1.8411   -4.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    1.5052   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.4924   -1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3719    0.6674    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545    4.2153    2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    3.4129    3.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2584    4.1329    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 40  1  0
 40 41  1  1
 40 22  1  0
 22 21  1  0
 21 20  1  0
 20 42  1  1
 42 43  1  0
 43 44  1  6
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 32 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 46  3  1  0
 43 10  1  0
 35 23  1  0
 20 13  1  0
 31 25  1  0
 43 15  1  0
 20 19  1  0
 38 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  5 53  1  0
 45 96  1  0
 48 97  1  0
 48 98  1  0
 48 99  1  0
 10 54  1  6
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 14 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  1
 16 63  1  0
 16 64  1  0
 17 65  1  6
 18 66  1  0
 19 67  1  6
 41 94  1  0
 22 70  1  6
 21 68  1  0
 21 69  1  0
 44 95  1  0
 23 71  1  1
 24 72  1  0
 24 73  1  0
 26 74  1  0
 26 75  1  0
 27 76  1  1
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  1
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  6
 36 90  1  6
 37 91  1  0
 38 92  1  6
 39 93  1  0
M  END


  Mrv1533004241507462D          

 48 55  0  0  0  0            999 V2000
   -5.3044   -3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426   -2.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342   -2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9724   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1639   -1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173   -2.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791   -3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -3.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9493   -4.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -4.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.7721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -1.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6947   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    1.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661    0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113    1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    1.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736    2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -0.8942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0951   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9179   -1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2777   -2.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9271    1.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3834   -0.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 31 43  1  0  0  0  0
 24 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 14 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291166

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(=O)OC1CCC2(C)C3CC(O)C4C5(O)C(CC24OC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

> <INCHI_IDENTIFIER>
InChI=1S/C36H51NO11/c1-17-6-9-25-33(3,42)27-19(16-37(25)15-17)20-14-34-29(35(20,43)30(40)28(27)39)21(38)13-24-32(34,2)11-10-26(36(24,44)48-34)47-31(41)18-7-8-22(45-4)23(12-18)46-5/h7-8,12,17,19-21,24-30,38-40,42-44H,6,9-11,13-16H2,1-5H3

> <INCHI_KEY>
XWPDBLOJNQWPDC-UHFFFAOYSA-N

> <FORMULA>
C36H51NO11

> <MOLECULAR_WEIGHT>
673.8

> <EXACT_MASS>
673.346211466

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.73096536208917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.6735241266666665

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.745345412341823

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.880219986651545

> <JCHEM_PKA_STRONGEST_BASIC>
7.9712244607425085

> <JCHEM_POLAR_SURFACE_AREA>
178.60999999999999

> <JCHEM_REFRACTIVITY>
170.72680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -9.902  -6.710   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.413  -5.249   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.904  -4.942   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.415  -3.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.906  -3.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.886  -4.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.374  -5.789   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.883  -6.096   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.372  -7.556   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.881  -7.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.376  -4.021   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.356  -5.175   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.888  -2.561   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.379  -2.254   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.220  -3.293   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.297  -2.909   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.626  -1.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.958  -2.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.319  -0.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.394   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.818   2.068   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.129   3.576   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.923   1.013   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.424   1.325   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.568   2.605   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.289   2.600   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.617   3.986   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.825   2.488   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.689   3.763   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.496   1.103   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.632  -0.172   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.303  -1.558   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       8.839  -1.669   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       9.511  -3.055   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.047  -3.166   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.718  -4.552   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.911  -1.892   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.240  -0.506   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.704  -0.395   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.032   0.991   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.394   1.711   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.197   2.522   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.096  -0.060   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.965  -1.140   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.462  -0.587   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.716  -1.725   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.730  -0.868   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.183   0.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   47                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   45                                             
CONECT   18   17                                                            
CONECT   19   17   20   47                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   45                                                  
CONECT   24   23   25   26   43                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   40                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   39                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   33   40                                                  
CONECT   40   39   30   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   31   24   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   17   23   46                                             
CONECT   46   45   47                                                       
CONECT   47   46   14   19   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  110    0
END

View in JSmol

Synonyms

Value	Source
10,12,13,14,16,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl 3,4-dimethoxybenzoic acid	Generator
10,12,13,14,16,23-Hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₃₆H₅₁NO₁₁

Average Mass

673.8000 Da

Monoisotopic Mass

673.34621 Da

IUPAC Name

10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

Traditional Name

10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(=O)OC1CCC2(C)C3CC(O)C4C5(O)C(CC24OC13O)C1CN2CC(C)CCC2C(C)(O)C1C(O)C5O

InChI Identifier

InChI=1S/C36H51NO11/c1-17-6-9-25-33(3,42)27-19(16-37(25)15-17)20-14-34-29(35(20,43)30(40)28(27)39)21(38)13-24-32(34,2)11-10-26(36(24,44)48-34)47-31(41)18-7-8-22(45-4)23(12-18)46-5/h7-8,12,17,19-21,24-30,38-40,42-44H,6,9-11,13-16H2,1-5H3

InChI Key

XWPDBLOJNQWPDC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Veratrum dahuricum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macroline alkaloids. These are alkaloids with a structure that is based on the tetracyclic macroline skeleton. The macroline skeleton arises by scission of the C-21 to N-4 bond of the akuammilan skeleton, and mostly occurs in bisindole alkaloids.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Macroline alkaloids

Sub Class

Not Available

Direct Parent

Macroline alkaloids

Alternative Parents

Substituents

Macroline skeleton
Sarpagine-skeleton
Vobasan skeleton
Beta-carboline
Pyridoindole
3-alkylindole
Indole
Indole or derivatives
Quinuclidine
Piperidine
Benzenoid
Heteroaromatic compound
Pyrrole
Azacycle
Alkanolamine
Organoheterocyclic compound
Primary alcohol
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Alcohol
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	1.08	ALOGPS
logP	0.67	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.88	ChemAxon
pKa (Strongest Basic)	7.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	178.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	170.73 m³·mol⁻¹	ChemAxon
Polarizability	72.73 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate (NP0291166)

MOL for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D MOL for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D SDF for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

PDB for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D PDB for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

SMILES for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

INCHI for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

Structure for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)

3D Structure for NP0291166 (10,12,13,14,16,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 3,4-dimethoxybenzoate)