167995088
  -OEChem-04292400172D

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M  END
> <PUBCHEM_COMPOUND_CID>
167995088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1820

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNECAAAAAAABUAAAGgAACAAADVSwmAMyDoAABgCIAiDSCAICCAAgIAAIiAFGCMgdNjaEMR6ieCCl4BEPqYfL6DwOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl] 2-[6-(acetoxymethyl)-3,5-dihydroxy-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-2-isobutyl-butanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[6-(acetyloxymethyl)-3,5-dihydroxy-4-[(E)-1-oxo-3-phenylprop-2-enoxy]-2-oxanyl]oxy]-2-(2-methylpropyl)butanedioic acid bis[[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[(<I>E</I>)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

> <PUBCHEM_IUPAC_NAME>
bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-[6-(acetyloxymethyl)-3,5-dihydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis[[4-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methyl] 2-[6-(acetyloxymethyl)-3,5-bis(oxidanyl)-4-[(E)-3-phenylprop-2-enoyl]oxy-oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-(acetoxymethyl)-3,5-dihydroxy-4-[(E)-3-phenylacryloyl]oxy-tetrahydropyran-2-yl]oxy-2-isobutyl-succinic acid bis[4-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxybenzyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C51H64O24/c1-26(2)19-51(50(65)68-24-30-11-16-32(17-12-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-9-14-31(15-10-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)18-13-28-7-5-4-6-8-28/h4-18,26,33-35,38-49,52-53,57-64H,19-25H2,1-3H3/b18-13+

> <PUBCHEM_IUPAC_INCHIKEY>
VNORMJNLBQYATD-QGOAFFKASA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
1060.37875290

> <PUBCHEM_MOLECULAR_FORMULA>
C51H64O24

> <PUBCHEM_MOLECULAR_WEIGHT>
1061.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)OC(=O)C=CC6=CC=CC=C6)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)OC(=O)/C=C/C6=CC=CC=C6)O

> <PUBCHEM_CACTVS_TPSA>
363

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1060.37875290

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
16

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
47  12  3
48  13  3
38  14  3
39  15  3
40  16  3
41  17  3
42  18  3
44  19  3
27  2  3
29  32  3
25  3  3
30  31  3
26  4  3
43  50  3
45  51  3
28  5  3
55  60  8
55  61  8
57  63  8
57  64  8
58  65  8
58  66  8
59  68  8
59  69  8
60  63  8
61  64  8
65  68  8
66  69  8
70  71  8
70  72  8
71  73  8
72  74  8
73  75  8
74  75  8

$$$$
