NP-MRD: Showing NP-Card for (1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate (NP0230451)

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Record Information

Version

2.0

Created at

2022-09-06 10:54:15 UTC

Updated at

2022-09-06 10:54:15 UTC

NP-MRD ID

NP0230451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate

Description

Taxezopidine N belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate is found in Taxus cuspidata. Based on a literature review very few articles have been published on taxezopidine N.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212542D          

 53 57  0  0  1  0            999 V2000
    4.3306    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    0.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7931    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    3.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9452    3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    4.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212    4.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    4.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3657    3.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    3.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    4.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.7392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6411   -1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0306   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7506   -1.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -2.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1772   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -3.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6307    0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2261   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0107    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9866   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8211    1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    1.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 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
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  0  0  0  0
 53  2  1  6  0  0  0
 24 53  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    0.5813    2.5322   -1.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    1.3707   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073    0.3213   -1.6701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0842   -0.3151   -0.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -0.3639   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    0.2075   -1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129   -1.0300    0.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -1.2411    0.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3218    0.0660    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6960    0.0104    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4595    1.1491    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8347    2.3493    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    2.4330    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.2744    0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -2.0407   -0.2658 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140   -1.7949   -1.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2073   -3.4601    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339   -0.6182   -2.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -1.1707   -1.4338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0074   -2.2622   -2.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7543   -3.5797   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4331   -4.7021   -2.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1262   -3.8965   -1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.1229   -0.9830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8251    0.3767   -2.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -0.8378   -0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9744   -1.2403    0.9933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -2.4295    1.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -2.6570    2.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -3.4316    0.9426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255   -0.3603   -0.2623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4223   -0.6729   -1.5213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2762   -1.6765   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344   -1.8975   -3.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5990   -2.4365   -0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    0.9348    0.0373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3476    1.4110   -0.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200    0.8621    1.4097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0244   -0.2454    1.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6796    2.0836    1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    2.9215    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543    2.1712    0.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4368    3.1397   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    2.1394    1.1719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6456    1.4439    2.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9702    0.7658    2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1973    0.0321    3.3923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819    2.0100    0.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0613    2.3281    1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5797    3.4998    1.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6015    3.6730    2.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247    4.4216    0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5531    0.8846   -0.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0143    3.4279   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    2.6604   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    0.7602   -2.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781   -2.0003    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8738   -0.3932    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129   -1.7415    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1928   -0.9536    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    1.0549    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4088    3.2634    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    3.3763    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    1.3648    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517   -2.0464   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4743   -0.7473   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9487   -2.4835   -2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -3.9287   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005   -3.6507    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1207   -3.8926   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914   -1.5069   -2.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1589   -0.1607   -3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2672   -1.5856   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -4.3949   -3.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283   -5.1366   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -5.5367   -2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    0.7671   -2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    1.2001   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697   -0.4499   -3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062   -1.8081   -0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8807   -3.6548    3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.5837    3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248   -1.9262    3.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3009   -1.1571    0.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7123   -2.5416   -3.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0554   -0.9330   -3.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0629   -2.4044   -3.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1294    1.0879   -1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5430   -0.2982    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    0.1079    2.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397   -1.1629    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    3.0856    2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    3.9134    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3259    2.9503   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    2.9773   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555    4.1865   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2633    3.2635    1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.7759    2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    2.1668    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.9183   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    2.7275    3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.3824    3.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    4.1062    2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304    0.2250    0.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 15 17  1  0
 15  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3 18  1  0
 18 19  1  0
 19 20  1  0
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 21 22  1  0
 21 23  2  0
 19 24  1  0
 24 25  1  6
 24 53  1  0
 53 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  2  0
 48 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  2  0
 46 38  1  0
 38 39  1  6
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 36  1  0
 36 37  1  6
 36 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 53  2  1  0
  2  1  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  2  3  1  0
 14  9  1  0
 26 24  1  0
 42 44  1  0
 36 38  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 17 68  1  0
 17 69  1  0
 17 70  1  0
  8 59  1  1
  7 57  1  0
  7 58  1  0
  3 56  1  6
 18 71  1  0
 18 72  1  0
 19 73  1  1
 22 74  1  0
 22 75  1  0
 22 76  1  0
 25 77  1  0
 25 78  1  0
 25 79  1  0
 53104  1  1
 48100  1  6
 51101  1  0
 51102  1  0
 51103  1  0
 44 97  1  1
 45 98  1  0
 45 99  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 41 92  1  0
 41 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
 37 88  1  0
 31 84  1  1
 34 85  1  0
 34 86  1  0
 34 87  1  0
 26 80  1  6
 29 81  1  0
 29 82  1  0
 29 83  1  0
  1 54  1  0
  1 55  1  0
 10 60  1  0
 11 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
M  END


  Mrv1652309062212542D          

 53 57  0  0  1  0            999 V2000
    4.3306    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3726    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1276    0.5685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7931    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7036    1.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    2.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2797    3.1839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9452    3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8557    4.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5212    4.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    4.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3657    3.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7002    3.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    3.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    4.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5516   -0.7392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6411   -1.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -1.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616   -1.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4856   -2.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0306   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.0889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7506   -1.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7289   -3.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -2.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1772   -1.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -3.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6307    0.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.5376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2261   -0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8620    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0107    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.1436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9866   -0.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232   -1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083   -2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.7739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8211    1.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    2.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    2.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    1.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.4135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 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
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 48 53  1  0  0  0  0
 53  2  1  6  0  0  0
 24 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(C)[C@H](CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]([C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO13/c1-20-28(53-31(46)17-27(40(9)10)25-14-12-11-13-15-25)18-30(49-21(2)41)37(7)32(20)33(50-22(3)42)26-16-29(45)38(8)39(47,36(26,6)19-48-38)35(52-24(5)44)34(37)51-23(4)43/h11-15,26-28,30,32-35,47H,1,16-19H2,2-10H3/t26-,27+,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1

> <INCHI_KEY>
PQJOHGQAPUPRJS-KDPJYAIESA-N

> <FORMULA>
C39H51NO13

> <MOLECULAR_WEIGHT>
741.831

> <EXACT_MASS>
741.336040706

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.98686274880961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-8-yl (3R)-3-(dimethylamino)-3-phenylpropanoate

> <JCHEM_LOGP>
1.7125478299999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.252921505135316

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15022084717419

> <JCHEM_PKA_STRONGEST_BASIC>
8.703083569488996

> <JCHEM_POLAR_SURFACE_AREA>
181.26999999999995

> <JCHEM_REFRACTIVITY>
184.59810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-8-yl (3R)-3-(dimethylamino)-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       8.084   2.786   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.162   1.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.572   1.061   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.814   1.971   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.647   3.502   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.237   4.123   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.889   4.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.722   5.943   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.964   6.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.797   8.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.040   9.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.449   8.674   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.616   7.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.374   6.233   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      10.313   6.564   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.070   5.654   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.146   8.095   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.739  -0.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.496  -1.380   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.663  -2.911   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.073  -3.532   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.315  -2.621   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.240  -5.063   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.087  -0.759   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.524  -2.236   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.251  -2.033   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.001  -3.378   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.998  -4.744   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.961  -6.045   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.245  -4.765   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.707  -2.074   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.064  -3.473   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.954  -4.730   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.488  -4.587   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.311  -6.129   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.550  -0.649   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.911   0.073   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.730  -1.004   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.422  -1.817   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.720   0.148   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.609   1.393   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.092   0.866   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.753   2.257   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.077   0.268   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.708  -1.746   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.283  -2.340   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.696  -3.763   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.471   1.445   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.266   2.971   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       6.485   3.911   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.281   5.438   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.910   3.325   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.920   0.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   53                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39   40   46                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   48                                                  
CONECT   45   44   46                                                       
CONECT   46   45   38   47                                                  
CONECT   47   46                                                            
CONECT   48   44   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   48    2   24                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₁NO₁₃

Average Mass

741.8310 Da

Monoisotopic Mass

741.33604 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CN(C)[C@H](CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]([C@H](OC(C)=O)[C@@H]3CC(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H51NO13/c1-20-28(53-31(46)17-27(40(9)10)25-14-12-11-13-15-25)18-30(49-21(2)41)37(7)32(20)33(50-22(3)42)26-16-29(45)38(8)39(47,36(26,6)19-48-38)35(52-24(5)44)34(37)51-23(4)43/h11-15,26-28,30,32-35,47H,1,16-19H2,2-10H3/t26-,27+,28-,30-,32-,33+,34-,35-,36-,37+,38+,39-/m0/s1

InChI Key

PQJOHGQAPUPRJS-KDPJYAIESA-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
Taxus cuspidata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Fatty acid ester
Oxepane
Aralkylamine
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ketone
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Alcohol
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
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

9460611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11285620

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate (NP0230451)

MOL for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D MOL for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D SDF for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D-SDF for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

PDB for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D PDB for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

SMILES for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

INCHI for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

Structure for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)

3D Structure for NP0230451 ((1r,2r,3s,4r,5s,6s,8s,10r,11r,12r,15s)-3,4,6,11-tetrakis(acetyloxy)-2-hydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-8-yl (3r)-3-(dimethylamino)-3-phenylpropanoate)