NP-MRD: Showing NP-Card for [3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate (NP0278564)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 03:38:05 UTC

Updated at

2022-09-09 03:38:05 UTC

NP-MRD ID

NP0278564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate

Description

[3,4,11-Tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-5-yl]methyl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. [3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate is found in Taxus baccata. Based on a literature review very few articles have been published on [3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]Heptadecan-5-yl]methyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205382D          

 60 65  0  0  0  0            999 V2000
    4.5701    1.8188    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  0  0  0  0  0  0  0  0  0  0
    5.9553    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    0.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027    3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855    2.1606    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  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367   -2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -3.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -2.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -2.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -3.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -2.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -4.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.6662    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  0  0  0  0  0  0  0  0  0  0
    1.5327    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.1436    0.0000 C   0  0  0  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
    0.4160   -1.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    2.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.4135    0.0000 C   0  0  0  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  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
  3 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
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  2  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 55 60  1  0  0  0  0
  2 60  1  0  0  0  0
 22 60  1  0  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
   -1.6963    1.7853    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5516    0.9266   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    1.4658   -1.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4676    2.7391   -1.9723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    3.7536   -2.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3837    3.6463   -2.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104    5.0940   -2.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683    5.0297   -2.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1275    4.9682   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    5.8791   -2.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3347    5.6474   -2.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    4.5026   -2.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    3.4848   -3.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    3.7134   -3.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    0.6102   -2.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -0.5821   -2.5191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6607   -1.7086   -2.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -1.7513   -4.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -2.9069   -4.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -3.1364   -5.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2709   -3.5975   -3.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.5146   -1.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7859    0.7756   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744    1.2095    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    2.2058    0.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    2.6440   -0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2029    2.8862    1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.8159    2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8160    3.5600    3.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8515    4.2990    4.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    4.4023    2.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3794    3.6985    1.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -0.4857   -0.0502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5282   -0.9060    1.2232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3890   -0.5130    2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -0.1061    3.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    0.2868    4.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4547   -0.1102    3.5522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602   -2.3595    1.5177 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9752   -2.6858    2.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -3.6919    1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -3.6770    1.5710 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -4.6268    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1300   -5.3429   -0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -5.5002    1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6108   -4.7218    1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -3.4549    0.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2690   -3.4040    0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -3.8439   -0.4496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5169   -4.9043   -1.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449   -3.0423   -1.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6132   -3.2121   -2.7553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490   -3.5063   -3.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194   -3.6180   -5.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -3.6679   -3.3484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0291   -1.5781   -1.1712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1331   -1.3129   -0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -1.0788   -0.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922   -0.7571    0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -1.1229   -1.9612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    2.8504    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768    1.6987    1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488    1.6028   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1807    5.8413   -3.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542    6.4181   -3.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    6.8604   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    6.4637   -2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716    4.2901   -2.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4813    2.5732   -3.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9813    2.9444   -3.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.2791   -3.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    1.2203   -3.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.6092   -3.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -1.3458   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055   -2.6648   -2.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5528   -4.2235   -5.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6801   -2.8271   -5.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -2.6541   -6.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    0.5781   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5171    1.5869   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780    2.2513    2.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869    3.4021    4.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    4.8693    4.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994    5.0042    2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0343    3.7754    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020   -1.0821   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588   -0.4978    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    0.3300    4.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -0.6071    5.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498    1.1664    5.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -2.5753    2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9358   -2.9866    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -1.7756    2.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7615   -5.3377   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1320   -6.4045   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568   -4.9719   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5475   -5.3461    1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -4.4140    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -2.5751    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6504   -3.3782   -0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -4.3010    0.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -4.7400   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -3.3447   -1.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.8371   -5.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -2.7213   -5.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -4.4483   -5.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302   -1.3363   -2.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538   -1.4516    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.2571    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   -0.8701    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  2  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  3  2  1  0
  2  1  2  3
  2 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  6
 43 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  6
 47 49  1  0
 49 50  1  6
 49 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 56 22  1  0
 22 23  1  6
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 22 16  1  0
 32 27  1  0
 14  9  1  0
 22 33  1  0
 47 39  1  0
 49 43  1  0
 20 76  1  0
 20 77  1  0
 20 78  1  0
 17 74  1  0
 17 75  1  0
 16 73  1  6
 15 71  1  0
 15 72  1  0
  3 63  1  1
  7 64  1  0
  8 65  1  0
 10 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  0
  1 61  1  0
  1 62  1  0
 33 86  1  6
 34 87  1  1
 37 88  1  0
 37 89  1  0
 37 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  0
 46 98  1  0
 48 99  1  0
 48100  1  0
 48101  1  0
 50102  1  0
 51103  1  6
 54104  1  0
 54105  1  0
 54106  1  0
 56107  1  6
 59108  1  0
 59109  1  0
 59110  1  0
 23 79  1  0
 23 80  1  0
 28 81  1  0
 29 82  1  0
 30 83  1  0
 31 84  1  0
 32 85  1  0
M  END


  Mrv1652309092205382D          

 60 65  0  0  0  0            999 V2000
    4.5701    1.8188    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  0  0  0  0  0  0  0  0  0  0
    5.9553    0.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8316    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    0.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4569    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    1.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7608    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    2.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027    3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0187    2.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855    2.1606    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  0  0  0  0  0  0  0  0  0  0
    5.3879   -1.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -1.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2367   -2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241   -3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9549   -3.6264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9137   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -2.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -2.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5909    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -2.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919   -2.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -3.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5546   -3.0769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516   -2.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -4.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4893   -4.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267   -0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -0.6662    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  0  0  0  0  0  0  0  0  0  0
    1.5327    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.1436    0.0000 C   0  0  0  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
    0.4160   -1.7268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    1.8489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3279    2.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0816    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    2.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.4135    0.0000 C   0  0  0  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  4  0  0  0
  7  8  2  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
  3 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
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 45 53  1  0  0  0  0
 53 54  2  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  2  0  0  0  0
 55 60  1  0  0  0  0
  2 60  1  0  0  0  0
 22 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1CC(OC(=O)C=CC2=CC=CC=C2)C(=C)C2C(OC(C)=O)C3CC(=O)C4(C)OCC3(C)C4(O)C(OC(C)=O)C(OC(C)=O)C12COC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H50O15/c1-25-34(60-36(51)19-18-30-14-10-8-11-15-30)20-32(22-54-26(2)46)44(24-55-41(52)31-16-12-9-13-17-31)37(25)38(57-27(3)47)33-21-35(50)43(7)45(53,42(33,6)23-56-43)40(59-29(5)49)39(44)58-28(4)48/h8-19,32-34,37-40,53H,1,20-24H2,2-7H3

> <INCHI_KEY>
CTBHVVWTNUDQQI-UHFFFAOYSA-N

> <FORMULA>
C45H50O15

> <MOLECULAR_WEIGHT>
830.88

> <EXACT_MASS>
830.31497091

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
85.17546313674279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

> <JCHEM_LOGP>
3.8389897003333306

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.25278136606916

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150049493872556

> <JCHEM_PKA_STRONGEST_BASIC>
-4.045290277208374

> <JCHEM_POLAR_SURFACE_AREA>
204.32999999999998

> <JCHEM_REFRACTIVITY>
209.12820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       8.531   3.395   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      11.117   1.672   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.752   1.520   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.763   0.277   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      13.920   2.615   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.516   2.713   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.354   4.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.623   5.434   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.432   6.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.971   6.699   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.702   5.344   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.893   4.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.739  -0.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.496  -1.380   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.057  -2.330   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.114  -3.691   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.642  -5.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.112  -5.911   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.116  -6.769   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.087  -0.759   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.306  -2.643   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.181  -3.976   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.614  -3.463   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.655  -4.855   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.617  -1.527   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.915  -0.753   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.664   0.916   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.836   1.545   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.112   0.682   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.002  -0.854   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.251  -2.033   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.183  -3.841   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.332  -5.463   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.906  -6.999   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.769  -5.744   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.707  -2.074   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.643  -3.887   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.703  -6.083   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.409  -7.544   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.780  -7.520   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.550  -0.649   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.087   0.363   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.730  -1.004   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.017  -1.243   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.720   0.148   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.609   1.393   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.092   0.866   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.861   2.816   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.077   0.268   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.708  -1.746   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.283  -2.340   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.776  -3.223   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.471   1.445   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.510   3.451   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       6.212   4.974   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.752   6.538   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.774   4.691   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       6.920   0.772   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
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    3   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23   33   60                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   22   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44   45   49                                             
CONECT   44   43                                                            
CONECT   45   43   46   47   53                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   43   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52   55                                                  
CONECT   52   51   53                                                       
CONECT   53   52   45   54                                                  
CONECT   54   53                                                            
CONECT   55   51   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55    2   22                                                  
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Value	Source
[3,4,11-Tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0,.0,]heptadecan-5-yl]methyl benzoic acid	Generator

Chemical Formula

C₄₅H₅₀O₁₅

Average Mass

830.8800 Da

Monoisotopic Mass

830.31497 Da

IUPAC Name

[3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

Traditional Name

[3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1CC(OC(=O)C=CC2=CC=CC=C2)C(=C)C2C(OC(C)=O)C3CC(=O)C4(C)OCC3(C)C4(O)C(OC(C)=O)C(OC(C)=O)C12COC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C45H50O15/c1-25-34(60-36(51)19-18-30-14-10-8-11-15-30)20-32(22-54-26(2)46)44(24-55-41(52)31-16-12-9-13-17-31)37(25)38(57-27(3)47)33-21-35(50)43(7)45(53,42(33,6)23-56-43)40(59-29(5)49)39(44)58-28(4)48/h8-19,32-34,37-40,53H,1,20-24H2,2-7H3

InChI Key

CTBHVVWTNUDQQI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Taxus baccata	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Styrene
Fatty acid ester
Oxepane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Enoate ester
Carboxylic acid ester
Ketone
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	3.84	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	204.33 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	209.13 m³·mol⁻¹	ChemAxon
Polarizability	85.18 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

163094557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate (NP0278564)

MOL for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D MOL for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D SDF for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D-SDF for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

PDB for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D PDB for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

SMILES for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

INCHI for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

Structure for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)

3D Structure for NP0278564 ([3,4,11-tris(acetyloxy)-6-[(acetyloxy)methyl]-2-hydroxy-1,15-dimethyl-9-methylidene-14-oxo-8-[(3-phenylprop-2-enoyl)oxy]-16-oxatetracyclo[10.5.0.0²,¹⁵.0⁵,¹⁰]heptadecan-5-yl]methyl benzoate)