145708070
  -OEChem-04282423132D

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M  END
> <PUBCHEM_COMPOUND_CID>
145708070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
19

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAQAAAAA0aIECAAAAAEABQAAAGgAACAAADVSgmAIwBoAABgCIAqBSAAICCAAgIAAIiAFGCMgJNjaKERKCcAAl4BELmYfK7PzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-4-[(2S,3R)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-2,3-dihydrobenzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]cyclohex-4-ene-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-4-[(2S,3R)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-2,3-dihydrobenzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]cyclohex-4-ene-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-4-[(2<I>S</I>,3<I>R</I>)-4,7-dihydroxy-5-[(<I>E</I>)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1<I>S</I>,2<I>R</I>,3<I>R</I>)-1,2,3,4-tetrahydroxybutyl]-7-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(<I>E</I>)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

> <PUBCHEM_IUPAC_NAME>
(6E)-4-[(2S,3R)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4-[(2S,3R)-7-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-4,7-bis(oxidanyl)-6-oxidanylidene-2-[(1S,2R,3R)-1,2,3,4-tetrakis(oxidanyl)butyl]-2,3-dihydro-1-benzofuran-3-yl]-6-[(E)-3-(4-hydroxyphenyl)-1-oxidanyl-prop-2-enylidene]-2,5-bis(oxidanyl)cyclohex-4-ene-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-4-[(2S,3R)-4,7-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)acryloyl]-6-keto-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-2,3-dihydrobenzofuran-3-yl]-2,5-dihydroxy-6-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]cyclohex-4-ene-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C48H52O26/c49-13-22(56)30(57)37(64)40-27(28-33(60)25(20(54)11-5-16-1-7-18(52)8-2-16)41(67)47(70,43(28)69)45-38(65)35(62)31(58)23(14-50)72-45)29-34(61)26(21(55)12-6-17-3-9-19(53)10-4-17)42(68)48(71,44(29)74-40)46-39(66)36(63)32(59)24(15-51)73-46/h1-12,22-24,27,30-32,35-40,45-46,49-54,56-66,70-71H,13-15H2/b11-5+,12-6+,25-20+/t22-,23-,24-,27+,30-,31-,32-,35+,36+,37+,38-,39-,40+,45-,46-,47?,48?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NOXZTJVQKYBYAV-ARYFSBDYSA-N

> <PUBCHEM_XLOGP3_AA>
-5.1

> <PUBCHEM_EXACT_MASS>
1044.27468176

> <PUBCHEM_MOLECULAR_FORMULA>
C48H52O26

> <PUBCHEM_MOLECULAR_WEIGHT>
1044.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC(=O)C2=C(C3=C(C(C2=O)(C4C(C(C(C(O4)CO)O)O)O)O)OC(C3C5=C(C(=C(C=CC6=CC=C(C=C6)O)O)C(=O)C(C5=O)(C7C(C(C(C(O7)CO)O)O)O)O)O)C(C(C(CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C(=O)C2=C(C3=C(C(C2=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]([C@H]3C5=C(/C(=C(/C=C/C6=CC=C(C=C6)O)\O)/C(=O)C(C5=O)([C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
480

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1044.27468176

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
74

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <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>
44  12  5
46  13  5
47  15  6
49  17  5
54  20  6
27  75  5
29  76  6
28  3  3
30  77  6
38  81  5
41  53  5
33  5  6
51  56  6
35  6  5
63  65  8
63  66  8
64  67  8
64  68  8
65  69  8
66  70  8
67  72  8
68  73  8
69  71  8
36  7  3
70  71  8
72  74  8
73  74  8
37  8  5
40  9  6

$$$$
