10604579
  -OEChem-04232402482D

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    8.6291    1.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9292    0.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1103    1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1605    3.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9217   -1.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
10604579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaIAAAAwYMGDBgAAAGjRVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAADCAAYAABAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,3R,9S,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,3R,9S,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,3<I>R</I>,9<I>S</I>,10<I>R</I>,17<I>R</I>)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0<SUP>4,18</SUP>.0<SUP>7,19</SUP>.0<SUP>11,16</SUP>]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <PUBCHEM_IUPAC_NAME>
(1R,2R,3R,9S,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,3R,9S,10R,17R)-3-[3,5-bis(oxidanyl)phenyl]-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,3R,9S,10R,17R)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H32O9/c43-23-7-1-19(2-8-23)33-35(22-13-26(46)15-27(47)14-22)38-31(50)18-32-39-37(42(51-32)21-5-11-25(45)12-6-21)29-16-28(48)17-30(49)36(29)34(40(33)41(38)39)20-3-9-24(44)10-4-20/h1-18,33-35,37,40,42-50H/t33-,34+,35-,37+,40+,42+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MBGBQHRAJPLAPN-SMIUPXLJSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
680.20463259

> <PUBCHEM_MOLECULAR_FORMULA>
C42H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
680.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[C@@H]2[C@@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@H](OC6=C5C3=C([C@H]2C7=CC(=CC(=C7)O)O)C(=C6)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.20463259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
10  52  5
11  22  6
12  15  8
12  16  8
13  24  5
14  25  6
15  23  8
16  21  8
17  56  6
18  19  8
18  27  8
19  28  8
20  29  5
21  26  8
22  30  8
22  31  8
23  26  8
24  32  8
24  33  8
25  34  8
25  35  8
27  36  8
28  37  8
29  38  8
29  39  8
30  40  8
31  41  8
32  43  8
33  42  8
34  44  8
35  45  8
36  37  8
38  49  8
39  50  8
40  46  8
41  46  8
42  47  8
43  47  8
44  48  8
45  48  8
49  51  8
50  51  8

$$$$
