NP-MRD: Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate (NP0192793)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 10:05:04 UTC

Updated at

2022-09-04 10:05:04 UTC

NP-MRD ID

NP0192793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate

Description

(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 4-hydroxy-3-methoxybenzoate belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids. Based on a literature review very few articles have been published on (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]Hexacosan-22-yl 4-hydroxy-3-methoxybenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212052D          

 46 53  0  0  1  0            999 V2000
   -5.3275   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -1.2473    0.0000 O   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
   -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  1  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  1  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  2  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
    1.5661    0.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  1  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
    2.7300   -0.0324    0.0000 C   0  0  1  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  2  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  2  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
    3.5528   -0.0921    0.0000 C   0  0  2  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  1  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  1  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6324    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  1  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
    2.8333    1.3928    0.0000 C   0  0  2  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
   -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
   -4.2342   -2.6476    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
  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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 38 35  1  6  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  1  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 95102  0  0  0  0  0  0  0  0999 V2000
   10.3254    3.4373   -1.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672    2.2160   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    1.4431   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    1.8452   -1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    1.0507   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504    1.3832   -1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319    2.4549   -1.7968 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812    0.5923   -0.8410 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1257    0.8778   -1.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6225   -0.2640   -1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875   -1.4873   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098   -1.3239    0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8319   -2.6543    0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386   -0.3541    0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4644   -0.1794    2.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.2279    2.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1705   -0.6659    1.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2944   -0.3559    1.7171 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4824    0.8846    2.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.1990    0.2756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5143   -1.0128   -0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -0.5029    0.2954 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0240    0.7930    0.0318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3971    0.9290    0.2042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7509    2.0673    0.8840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.5206   -0.1685 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6261    0.7017   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    0.4853   -1.2435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    1.8078   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0530    1.7070   -1.5769 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4613    2.7687   -2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4858    0.3730   -2.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9400   -0.7958   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7970   -0.3055   -0.4428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1501   -1.4498    0.2697 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0857   -1.9713    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -2.5131   -0.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -0.9708    0.9317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2164   -2.0025    1.7691 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9669   -3.1926    1.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219   -1.4300    2.4358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3816   -0.9242    3.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435   -0.1351   -0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4047   -0.5475    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4826    0.2632   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7765   -0.1042    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2506    4.2597   -1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689    3.6222   -2.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5133    3.4353   -2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8007    2.7706   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0967    1.8417   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    0.1122   -2.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3180   -0.4951   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -2.0922   -1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -2.1688   -1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606   -3.3257    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -2.6500    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -3.1472    0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8837   -0.5715    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    0.6932    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -1.0214    3.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350    1.2739    2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.1107    3.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -1.7216    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    0.9760    2.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454    0.8669   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190   -2.0860   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207   -0.7442   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362    2.7608    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9498   -1.3602   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9761    1.0668   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.4747    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0554    2.4281   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    2.3108   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6167    1.9252   -0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    2.9270   -3.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4406    2.5129   -3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5733    3.7274   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6032    0.3305   -2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2334    0.3429   -3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972   -1.3422   -0.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5168   -1.5084   -2.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889    0.3389    0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0937   -2.1844    0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0777   -1.3276    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6625   -2.9649    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6975   -2.2199   -1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1707   -0.1254    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -2.2855    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7554   -3.0893    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -2.2975    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3217   -0.5704    3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131   -0.7961    0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6098   -1.4765    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9459   -0.9829    0.6602 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 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  1
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  6
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 45  3  1  0
 24  9  1  0
 38 26  1  0
 22 12  1  0
 34 28  1  0
 24 14  1  0
 22 17  1  0
 41 18  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 50  1  0
 43 93  1  0
 44 94  1  0
 46 95  1  0
  9 51  1  6
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 13 56  1  0
 13 57  1  0
 13 58  1  0
 14 59  1  1
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  1
 19 65  1  0
 20 66  1  6
 21 67  1  0
 21 68  1  0
 25 69  1  0
 26 70  1  6
 27 71  1  0
 27 72  1  0
 29 73  1  0
 29 74  1  0
 30 75  1  1
 31 76  1  0
 31 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  1
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 38 88  1  1
 39 89  1  1
 40 90  1  0
 41 91  1  1
 42 92  1  0
M  END


  Mrv1652309042212052D          

 46 53  0  0  1  0            999 V2000
   -5.3275   -1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -1.2473    0.0000 O   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
   -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  1  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  1  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  2  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
    1.5661    0.5428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3702    0.7100    0.0000 C   0  0  1  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
    2.7300   -0.0324    0.0000 C   0  0  1  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  2  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  2  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
    3.5528   -0.0921    0.0000 C   0  0  2  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  1  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  1  0  0  0  0  0  0  0  0  0
    4.8388    0.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6324    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0159    0.5907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6562    1.3331    0.0000 C   0  0  1  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
    2.8333    1.3928    0.0000 C   0  0  2  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
   -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
   -4.2342   -2.6476    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
  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  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
  9 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  1  0  0  0
 20 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  6  0  0  0
 38 35  1  6  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 18 41  1  0  0  0  0
 41 42  1  1  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0192793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49NO10/c1-17-5-10-25-32(3,41)27-19(16-36(25)15-17)20-14-33-24(34(20,42)29(39)28(27)38)9-8-23-31(33,2)12-11-26(35(23,43)46-33)45-30(40)18-6-7-21(37)22(13-18)44-4/h6-7,13,17,19-20,23-29,37-39,41-43H,5,8-12,14-16H2,1-4H3/t17-,19-,20-,23-,24+,25-,26-,27+,28+,29-,31-,32+,33+,34-,35-/m0/s1

> <INCHI_KEY>
NIEIJAOPLMFSMK-QGTMDQETSA-N

> <FORMULA>
C35H49NO10

> <MOLECULAR_WEIGHT>
643.774

> <EXACT_MASS>
643.335646782

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91141496996994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_LOGP>
1.325406947758502

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.89058748158196

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.93120396342138

> <JCHEM_PKA_STRONGEST_BASIC>
9.021073014105779

> <JCHEM_POLAR_SURFACE_AREA>
169.38

> <JCHEM_REFRACTIVITY>
164.9358

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^{2,11}.0^{4,9}.0^{15,25}.0^{18,23}.0^{19,25}]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.945  -2.635   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.436  -2.328   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.415  -3.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.906  -3.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.886  -4.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.376  -4.021   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.356  -5.175   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.888  -2.561   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.379  -2.254   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.220  -3.293   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.297  -2.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.626  -1.328   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.958  -2.100   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.319  -0.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.394   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.818   2.068   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.013   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.424   1.325   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.568   2.605   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.096  -0.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.965  -1.140   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.462  -0.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.716  -1.725   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.730  -0.868   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.183   0.604   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.632  -0.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.303  -1.558   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.839  -1.669   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.511  -3.055   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.047  -3.166   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.718  -4.552   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.911  -1.892   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.240  -0.506   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.704  -0.395   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.032   0.991   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.514   1.412   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.875   2.523   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.496   1.103   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.825   2.488   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.689   3.763   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.289   2.600   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.617   3.986   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.374  -5.789   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.883  -6.096   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.904  -4.942   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.413  -5.249   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   22                                             
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20   41                                             
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17   12   23                                             
CONECT   23   22   24                                                       
CONECT   24   23    9   14   25                                             
CONECT   25   24                                                            
CONECT   26   20   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   28   35                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   26   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   18   42                                                  
CONECT   42   41                                                            
CONECT   43    5   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23S,25R)-10,12,13,14,23-Pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl 4-hydroxy-3-methoxybenzoic acid	Generator

Chemical Formula

C₃₅H₄₉NO₁₀

Average Mass

643.7740 Da

Monoisotopic Mass

643.33565 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(O)[C@@H](C[C@]24O[C@]13O)[C@@H]1CN2C[C@@H](C)CC[C@H]2[C@@](C)(O)[C@H]1[C@@H](O)[C@@H]5O

InChI Identifier

InChI=1S/C35H49NO10/c1-17-5-10-25-32(3,41)27-19(16-36(25)15-17)20-14-33-24(34(20,42)29(39)28(27)38)9-8-23-31(33,2)12-11-26(35(23,43)46-33)45-30(40)18-6-7-21(37)22(13-18)44-4/h6-7,13,17,19-20,23-29,37-39,41-43H,5,8-12,14-16H2,1-4H3/t17-,19-,20-,23-,24+,25-,26-,27+,28+,29-,31-,32+,33+,34-,35-/m0/s1

InChI Key

NIEIJAOPLMFSMK-QGTMDQETSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cerveratrum-type alkaloids. These are steroidal alkaloids containing the cevane (23-methyl-4- azahexacyclo[12.11.0.0^{2,11}.0^{4,9}.0^{15,24}.0^{18,23}]Pentacosane) moiety, which is a six ring system. Cerveratrum alkaloids have 7-9 oxygen atoms and occur as free alkamines or esters of simple aliphatic or aromatic acids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal alkaloids

Direct Parent

Cerveratrum-type alkaloids

Alternative Parents

Substituents

Cerveratrum-type alkaloid
Azasteroid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
M-methoxybenzoic acid or derivatives
Benzoate ester
Methoxyphenol
Quinolizidine
Benzoic acid or derivatives
Alkaloid or derivatives
Anisole
Phenoxy compound
Benzoyl
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Oxepane
Phenol
Benzenoid
Monocyclic benzene moiety
Piperidine
Tertiary alcohol
Tetrahydrofuran
Cyclic alcohol
Amino acid or derivatives
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid ester
1,2-aminoalcohol
Hemiacetal
Ether
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Amine
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162924718

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate (NP0192793)

MOL for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

PDB for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

Structure for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0192793 ((1s,2s,6s,9s,10s,11r,12r,13s,14s,15s,18s,19s,22s,23s,25r)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0²,¹¹.0⁴,⁹.0¹⁵,²⁵.0¹⁸,²³.0¹⁹,²⁵]hexacosan-22-yl 4-hydroxy-3-methoxybenzoate)