NMPC 1043-Euphorbin-D (22834562)
  -OEChem-12162302472D

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M  END
> <PUBCHEM_COMPOUND_CID>
22834562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
8860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
106

> <PUBCHEM_CACTVS_HBOND_DONOR>
54

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aNGjAAAAAEiRVAAAGgAACAAADRSwmAMwDoAABgCIAqDSCAICCAAkIAAAiAFGiMgdJzaGNR6ieWOl4BUPuYfK7PzOoQABCAAYQABCAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[(3,4,5-trihydroxybenzoyl)oxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 3,4,5-trihydroxybenzoate;[1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[(3,4,5-trihydroxybenzoyl)oxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[oxo-(3,4,5-trihydroxyphenyl)methoxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl ester;3,4,5-trihydroxybenzoic acid [1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[oxo-(3,4,5-trihydroxyphenyl)methoxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[(3,4,5-trihydroxybenzoyl)oxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.0<SUP>5,63</SUP>.0<SUP>8,51</SUP>.0<SUP>9,54</SUP>.0<SUP>12,17</SUP>.0<SUP>18,47</SUP>.0<SUP>20,45</SUP>.0<SUP>22,27</SUP>.0<SUP>30,35</SUP>.0<SUP>38,43</SUP>.0<SUP>57,62</SUP>]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 3,4,5-trihydroxybenzoate;[1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[(3,4,5-trihydroxybenzoyl)oxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.0<SUP>4,62</SUP>.0<SUP>7,50</SUP>.0<SUP>8,53</SUP>.0<SUP>11,16</SUP>.0<SUP>17,46</SUP>.0<SUP>19,44</SUP>.0<SUP>21,26</SUP>.0<SUP>29,34</SUP>.0<SUP>37,42</SUP>.0<SUP>56,61</SUP>]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[(3,4,5-trihydroxybenzoyl)oxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 3,4,5-trihydroxybenzoate;[1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[(3,4,5-trihydroxybenzoyl)oxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecakis(oxidanyl)-3,6,11,28,37,48,56-heptakis(oxidanylidene)-33,34,53-tris[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 3,4,5-tris(oxidanyl)benzoate;[1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecakis(oxidanyl)-2,5,10,27,36,47,55-heptakis(oxidanylidene)-32,33,52-tris[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid (32,33,52-trigalloyloxy-1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaketo-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl)methyl ester;3,4,5-trihydroxybenzoic acid (33,34,53-trigalloyloxy-1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaketo-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl)methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C82H56O53/c83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)82(120,135-64)81(46,118)119;83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)81(118,119)82(46,120)135-64/h2*1-14,40-41,46,62-63,65-68,79-80,83-94,96-107,118-120H,15-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
IWQMOXUVJMFHQV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
3777.3407080

> <PUBCHEM_MOLECULAR_FORMULA>
C164H112O106

> <PUBCHEM_MOLECULAR_WEIGHT>
3778.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
1740

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
3776.3373532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
270

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
24

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
107  109  3
109  114  8
109  119  8
125  11  3
114  130  8
116  133  3
117  118  3
119  134  8
121  12  3
126  135  8
126  139  8
129  13  3
130  138  8
131  142  3
134  138  8
135  144  8
139  145  8
144  146  8
145  146  8
149  152  8
149  159  8
152  162  8
153  155  8
153  165  8
155  166  8
156  160  8
156  168  8
157  170  8
157  171  8
159  167  8
123  16  3
160  172  8
161  163  8
161  175  8
162  169  8
163  176  8
164  179  8
164  180  8
165  173  8
166  174  8
167  169  8
168  177  8
127  17  3
170  182  8
171  181  8
172  178  8
173  174  8
175  183  8
176  184  8
177  178  8
179  197  8
180  196  8
181  192  8
182  192  8
183  184  8
190  199  3
193  200  3
196  198  8
197  198  8
108  2  3
201  203  8
201  212  8
202  205  8
202  213  8
203  217  8
204  209  8
204  221  8
205  220  8
206  211  8
206  222  8
209  225  8
211  227  8
212  223  8
213  224  8
217  226  8
136  22  3
220  228  8
221  229  8
222  232  8
223  226  8
224  228  8
225  233  8
227  237  8
229  233  8
230  239  8
230  240  8
231  242  8
231  243  8
232  237  8
234  245  8
234  246  8
235  247  8
235  248  8
239  250  8
240  249  8
241  257  8
241  258  8
242  252  8
243  251  8
244  261  8
244  262  8
245  254  8
246  253  8
247  256  8
248  255  8
249  259  8
250  259  8
251  260  8
252  260  8
253  263  8
254  263  8
255  264  8
256  264  8
257  266  8
258  265  8
261  268  8
262  267  8
265  269  8
266  269  8
267  270  8
268  270  8
112  3  3
194  43  3
195  45  3
115  5  3
187  50  3
185  52  3
186  53  3
191  54  3
188  57  3
189  59  3
113  9  3

$$$$
