10010985
  -OEChem-09122102242D

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M  END
> <PUBCHEM_COMPOUND_CID>
10010985

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaJEAAAwYMGDBgAAAGjRVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAADCAAYAABAAAYQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-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,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-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>S</I>,3<I>S</I>,9<I>R</I>,10<I>R</I>,17<I>R</I>)-3-[(2<I>R</I>,3<I>R</I>)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-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,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-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,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-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,2S,3S,9R,10R,17R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)coumaran-4-yl]-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/C56H42O12/c57-30-9-1-25(2-10-30)44-47-38(20-36(63)22-40(47)65)50-52-43(68-56(50)28-7-15-33(60)16-8-28)24-41(66)51-49(45(53(44)54(51)52)26-3-11-31(58)12-4-26)39-21-37(64)23-42-48(39)46(29-17-34(61)19-35(62)18-29)55(67-42)27-5-13-32(59)14-6-27/h1-24,44-46,49-50,53,55-66H/t44-,45-,46-,49-,50-,53+,55+,56+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOANMQWFRWOKSM-ATGKYDEGSA-N

> <PUBCHEM_XLOGP3_AA>
9.1

> <PUBCHEM_EXACT_MASS>
906.26762677

> <PUBCHEM_MOLECULAR_FORMULA>
C56H42O12

> <PUBCHEM_MOLECULAR_WEIGHT>
906.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)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=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
221

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
906.26762677

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
68

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
994

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  69  5
14  25  5
15  71  5
16  18  8
16  19  8
17  28  6
18  27  8
19  26  8
20  73  6
21  22  8
21  31  8
22  33  8
23  30  8
23  34  8
24  35  6
25  36  8
25  37  8
26  29  8
27  29  8
28  40  8
28  41  8
30  38  8
31  42  8
32  46  5
33  43  8
34  44  8
35  49  8
35  50  8
36  47  8
37  48  8
38  45  8
39  51  6
40  52  8
41  53  8
42  43  8
44  45  8
46  56  8
46  57  8
47  54  8
48  54  8
49  58  8
50  59  8
51  61  8
51  62  8
52  55  8
53  55  8
56  64  8
57  63  8
58  60  8
59  60  8
61  66  8
62  67  8
63  65  8
64  65  8
66  68  8
67  68  8

$$$$
