46830467
  -OEChem-04232402472D

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    9.5719    4.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46830467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1070

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAASJAAAAwYMGDAAAAAEgBVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAADCAAYAABAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2R,3R,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3,5,6-tetrahydrofuro[3,2-f]benzofuran-5-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2R,3R,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f]benzofuran-5-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2<I>R</I>,3<I>R</I>,5<I>R</I>,6<I>S</I>)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-[(2R,3R,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(2R,3R,5R,6S)-3-[3,5-bis(oxidanyl)phenyl]-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3,5,6-tetrahydrofuro[3,2-f][1]benzofuran-5-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(2R,3R,5R,6S)-3-(3,5-dihydroxyphenyl)-2,6-bis(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)vinyl]-2,3,5,6-tetrahydrofuro[3,2-f]benzofuran-5-yl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H32O9/c43-27-8-1-22(2-9-27)3-14-34-39-35(50-41(23-4-10-28(44)11-5-23)37(39)25-15-30(46)19-31(47)16-25)21-36-40(34)38(26-17-32(48)20-33(49)18-26)42(51-36)24-6-12-29(45)13-7-24/h1-21,37-38,41-49H/b14-3+/t37-,38-,41-,42+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHIHHTIYURVLDB-SIXZTWGTSA-N

> <PUBCHEM_XLOGP3_AA>
7.7

> <PUBCHEM_EXACT_MASS>
680.20463259

> <PUBCHEM_MOLECULAR_FORMULA>
C42H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
680.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C=CC2=C3C(C(OC3=CC4=C2C(C(O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1/C=C/C2=C3[C@H]([C@@H](OC3=CC4=C2[C@H]([C@H](O4)C5=CC=C(C=C5)O)C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O

> <PUBCHEM_CACTVS_TPSA>
160

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.20463259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
630

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  5
11  21  6
12  16  8
12  17  8
13  16  8
13  18  8
14  22  6
15  23  6
17  19  8
18  19  8
20  25  8
20  26  8
21  27  8
21  28  8
22  29  8
22  30  8
23  31  8
23  32  8
25  35  8
26  34  8
27  37  8
28  36  8
29  38  8
30  39  8
31  40  8
32  41  8
34  42  8
35  42  8
36  43  8
37  43  8
38  44  8
39  44  8
40  45  8
41  45  8
46  47  8
46  48  8
47  49  8
48  50  8
49  51  8
50  51  8

$$$$
