78385162
  -OEChem-04282423212D

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M  END
> <PUBCHEM_COMPOUND_CID>
78385162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
21

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgdNzaGNR6ieWCl4BUPuQfI7PzOIAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-3-yl]oxy-2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [5-hydroxy-6-[[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-3-yl]oxy]-2-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[5-hydroxy-6-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-2-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-[7-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-5-oxidanyl-4-oxidanylidene-chromen-3-yl]oxy-2-methyl-5-oxidanyl-oxan-3-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [5-hydroxy-6-[5-hydroxy-4-keto-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-chromen-3-yl]oxy-2-methyl-4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-31(51)29(49)26(46)23(13-42)58-39)12-21(45)25-28(48)37(35(60-36(20)25)18-7-9-19(54-5)10-8-18)61-41-33(53)38(34(16(3)55-41)56-17(4)44)62-40-32(52)30(50)27(47)24(14-43)59-40/h6-10,12,16,23-24,26-27,29-34,38-43,45-47,49-53H,11,13-14H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
DSBGQYHARXPXRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
880.30010866

> <PUBCHEM_MOLECULAR_FORMULA>
C41H52O21

> <PUBCHEM_MOLECULAR_WEIGHT>
880.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
880.30010866

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
62

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
15

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  1  3
25  1  3
38  12  3
34  13  3
35  14  3
36  15  3
16  42  8
16  45  8
26  32  3
31  33  3
37  41  3
39  42  8
39  43  8
23  4  3
43  44  8
44  45  8
44  49  8
45  47  8
46  47  8
46  50  8
49  50  8
24  5  3
51  53  8
51  54  8
53  56  8
54  57  8
56  59  8
57  59  8
29  6  3
27  7  3
28  8  3
30  9  3

$$$$
