NP-MRD: Showing NP-Card for 2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate (NP0315746)

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Record Information

Version

2.0

Created at

2022-09-11 14:31:56 UTC

Updated at

2022-09-11 14:31:56 UTC

NP-MRD ID

NP0315746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate

Description

2-[(4-Ethenyl-7-hydroxy-8-methoxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 2-[(4-Ethenyl-7-hydroxy-8-methoxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161514142D          

 54 59  0  0  0  0            999 V2000
   -0.7314   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -2.9882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -4.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -1.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096    1.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206    0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5008   -0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3911    0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7708    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3109    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1505   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206   -1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.7409    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 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
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 32 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  2  0  0  0  0
  9 51  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
   -3.1593    3.5023    2.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    3.6663    1.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694    2.5051    0.7226 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7030    2.5670    0.0631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4578    1.3077    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    1.2731   -0.1042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3580   -0.1202    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700   -1.0732    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2495   -2.3583    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5799   -3.2406    1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3911   -2.7124    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8627   -4.0022    0.3654 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0154   -4.3761   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9979   -1.7712   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4925   -0.5027   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1627    0.4870   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2127    1.4338   -2.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9863    1.6605   -1.4772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8634    2.2832   -2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605    2.4797   -3.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    2.6655   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183    3.0772   -2.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    3.4259   -1.3395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861    2.6087   -0.2132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8307    1.3373   -0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920    0.8987   -0.2100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7522   -0.2352    0.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2561   -1.3106   -0.1498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4238   -2.4638    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -2.0302    1.8148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4932   -1.6955   -1.3662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3036   -2.6139   -2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.4766   -2.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4104   -0.8240   -3.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2378    0.6060   -1.4581 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4624    0.0925   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843    0.7319   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    1.8614   -1.6323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    0.1092   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    0.7077   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409    0.1787   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4262   -1.0456    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6326   -1.5280    0.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -0.8122    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9681   -1.3660    1.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2690   -0.9526    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6125   -0.8001    2.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9066   -0.3862    3.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2636   -1.9902    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5241   -1.4160    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7164    0.4282    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265    1.2341    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    2.5116   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    0.9122   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    2.5168    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877    4.3628    3.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2814    4.6622    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2242    1.5940    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    3.4318    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9097    0.4649   -0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    1.1864    1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4941    1.9210    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8878   -0.7980    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9289   -4.1692    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8269   -4.4890   -1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8366   -3.6228   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4255   -5.3218    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856   -2.0777   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7737   -0.0811   -2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9107    1.0269   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7312    2.4263   -2.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0072    1.0257   -3.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567    3.1649   -3.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484    3.0852    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751    1.6703    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959   -1.0291   -0.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331   -3.2774    0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -2.7682    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -2.7494    2.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974   -2.1137   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -3.0857   -2.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.2226   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -1.3315   -3.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773    1.5638   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8133   -0.8621   -0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    1.7066   -1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5073   -1.6499    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569   -2.5019    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5226    0.0219    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4472   -1.8037    3.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8528   -0.0900    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0430    0.5455    2.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391   -2.3340   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2506   -2.8834    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2478   -2.0400    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921    2.7694   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4467    3.2299    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095    2.5948   -1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    1.8825   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
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 16 69  1  0
 16 70  1  0
M  END


  Mrv1533004161514142D          

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    2.7792   -5.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5598   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9100   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400    0.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2602    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6105    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206    0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6906   -0.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5008   -0.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8510    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3911    0.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7708    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3109    1.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1505   -0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4206   -1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8805   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3404   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -5.3268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -1.7409    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  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 32 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  0  0  0  0
  8 49  1  0  0  0  0
 49 50  2  0  0  0  0
  9 51  1  0  0  0  0
  5 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
  3 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C1CC3C(C=C)C(OC4OC(CO)C(O)C(O)C4OC(=O)C=CC4=CC=C(OC(CO)CO)C(OC)=C4)OC=C3C(=O)N1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C38H45NO15/c1-4-22-24-13-26-23-14-27(43)29(48-2)12-20(23)9-10-39(26)36(47)25(24)18-50-37(22)54-38-35(34(46)33(45)31(17-42)52-38)53-32(44)8-6-19-5-7-28(30(11-19)49-3)51-21(15-40)16-41/h4-8,11-12,14,18,21-22,24,26,31,33-35,37-38,40-43,45-46H,1,9-10,13,15-17H2,2-3H3

> <INCHI_KEY>
QDQHKRJSVSSUNJ-UHFFFAOYSA-N

> <FORMULA>
C38H45NO15

> <MOLECULAR_WEIGHT>
755.77

> <EXACT_MASS>
755.278919753

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
78.13268702237524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.8929907370000002

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.68470306530688

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.805262605885662

> <JCHEM_PKA_STRONGEST_BASIC>
0.05429336865207968

> <JCHEM_POLAR_SURFACE_AREA>
223.36999999999998

> <JCHEM_REFRACTIVITY>
189.07990000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -1.365  -6.742   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.357  -5.578   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.676  -9.070   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.188  -9.361   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       6.196  -8.197   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.716  -3.250   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.204  -2.959   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.741  -3.832   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.237  -2.377   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.725  -2.086   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.220  -0.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.708  -0.339   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.204   1.116   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.229   0.534   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.725   1.989   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.741   0.243   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.749   1.407   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.245  -1.212   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      13.757  -1.503   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.765  -0.339   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.261   1.116   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.278  -0.630   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.286   0.534   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.798   0.243   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.806   1.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.318   1.116   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.823  -0.339   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.335  -0.630   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      24.343   0.534   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      25.855   0.243   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.863   1.407   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      23.839   1.989   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.847   3.153   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.814  -1.503   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      21.318  -2.959   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      20.310  -4.123   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.302  -1.212   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      11.237  -6.451   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.212  -9.943   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.659  -3.250   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   49                                                  
CONECT    9    8   10   51                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   48                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41                                                       
CONECT   41   40                                                            
CONECT   42   35   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   32                                                       
CONECT   46   15   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   11   49                                                  
CONECT   49   48    8   50                                                  
CONECT   50   49                                                            
CONECT   51    9    5   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52    3   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
2-[(4-Ethenyl-7-hydroxy-8-methoxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₅NO₁₅

Average Mass

755.7700 Da

Monoisotopic Mass

755.27892 Da

IUPAC Name

2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-3,4,4a,5,5a,10,11,13-octahydro-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate

Traditional Name

2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3H-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C1CC3C(C=C)C(OC4OC(CO)C(O)C(O)C4OC(=O)C=CC4=CC=C(OC(CO)CO)C(OC)=C4)OC=C3C(=O)N1CC2

InChI Identifier

InChI=1S/C38H45NO15/c1-4-22-24-13-26-23-14-27(43)29(48-2)12-20(23)9-10-39(26)36(47)25(24)18-50-37(22)54-38-35(34(46)33(45)31(17-42)52-38)53-32(44)8-6-19-5-7-28(30(11-19)49-3)51-21(15-40)16-41/h4-8,11-12,14,18,21-22,24,26,31,33-35,37-38,40-43,45-46H,1,9-10,13,15-17H2,2-3H3

InChI Key

QDQHKRJSVSSUNJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tetrahydroisoquinoline
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Fatty acid ester
Piperidinone
Monocyclic benzene moiety
Monosaccharide
Oxane
Fatty acyl
Piperidine
Benzenoid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary carboxylic acid amide
Vinylogous ester
Secondary alcohol
Carboxamide group
Lactam
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid derivative
Ether
Primary alcohol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.41	ALOGPS
logP	0.89	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.81	ChemAxon
pKa (Strongest Basic)	0.054	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	223.37 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	189.08 m³·mol⁻¹	ChemAxon
Polarizability	78.13 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate (NP0315746)

MOL for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

3D MOL for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

3D SDF for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

3D-SDF for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

PDB for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

3D PDB for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

SMILES for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

INCHI for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

Structure for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)

3D Structure for NP0315746 (2-[(4-ethenyl-7-hydroxy-8-methoxy-13-oxo-4,4a,5,5a,10,11-hexahydro-3h-2-oxa-12-azatetraphen-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3-{4-[(1,3-dihydroxypropan-2-yl)oxy]-3-methoxyphenyl}prop-2-enoate)