Ticket #19182: Structure2D_COMPOUND_CID_5280805.sdf

File Structure2D_COMPOUND_CID_5280805.sdf, 9.8 KB (added by arulviarajesh@…, 7 weeks ago)

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15280805
2 -OEChem-10112511392D
3
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155M END
156> <PUBCHEM_COMPOUND_CID>
1575280805
158
159> <PUBCHEM_COMPOUND_CANONICALIZED>
1601
161
162> <PUBCHEM_CACTVS_COMPLEXITY>
1631020
164
165> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16616
167
168> <PUBCHEM_CACTVS_HBOND_DONOR>
16910
170
171> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1726
173
174> <PUBCHEM_CACTVS_SUBSKEYS>
175AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0aIECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqBSAAICCAAkIAAIiAFGiMgdNzaGNR6ieWGl4BUPuQfI7LzOIAABCAAIQABAAAIQABCAAAAAAAAAAA==
176
177> <PUBCHEM_IUPAC_OPENEYE_NAME>
1782-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
179
180> <PUBCHEM_IUPAC_CAS_NAME>
1812-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one
182
183> <PUBCHEM_IUPAC_NAME_MARKUP>
1842-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
185
186> <PUBCHEM_IUPAC_NAME>
1872-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
188
189> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1902-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
191
192> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1932-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone
194
195> <PUBCHEM_IUPAC_INCHI>
196InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
197
198> <PUBCHEM_IUPAC_INCHIKEY>
199IKGXIBQEEMLURG-NVPNHPEKSA-N
200
201> <PUBCHEM_XLOGP3_AA>
202-1.3
203
204> <PUBCHEM_EXACT_MASS>
205610.15338487
206
207> <PUBCHEM_MOLECULAR_FORMULA>
208C27H30O16
209
210> <PUBCHEM_MOLECULAR_WEIGHT>
211610.5
212
213> <PUBCHEM_SMILES>
214C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
215
216> <PUBCHEM_CONNECTIVITY_SMILES>
217CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
218
219> <PUBCHEM_CACTVS_TPSA>
220266
221
222> <PUBCHEM_MONOISOTOPIC_WEIGHT>
223610.15338487
224
225> <PUBCHEM_TOTAL_CHARGE>
2260
227
228> <PUBCHEM_HEAVY_ATOM_COUNT>
22943
230
231> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
23210
233
234> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2350
236
237> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2380
239
240> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2410
242
243> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
2440
245
246> <PUBCHEM_COMPONENT_COUNT>
2471
248
249> <PUBCHEM_CACTVS_TAUTO_COUNT>
250-1
251
252> <PUBCHEM_COORDINATE_TYPE>
2531
2545
255255
256
257> <PUBCHEM_BONDANNOTATIONS>
25824 10 5
25911 30 8
26011 34 8
26117 26 5
26222 2 5
26327 28 6
26429 30 8
26529 31 8
26631 32 8
26732 34 8
26832 35 8
26933 37 8
27033 38 8
27134 36 8
27235 39 8
27336 40 8
27437 41 8
27538 42 8
27639 40 8
27718 4 6
27841 43 8
27942 43 8
28019 5 5
28125 6 5
28220 7 6
28321 8 6
28423 9 6
285
286$$$$