21676348
  -OEChem-12022207202D

 61 67  0     1  0  0  0  0  0999 V2000
    8.6157    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8191    3.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2056   -1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069   -1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7085   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0361   -3.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5472    5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8345   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8144    0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9151   -1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3577    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0307    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1356   -2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646   -2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7719    4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2361   -3.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5355   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -4.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001   -3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    2.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4391    3.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3444    0.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    0.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3584   -2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    4.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3283   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9589   -5.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
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 13  3  1  1  0  0  0
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  9 55  1  0  0  0  0
 10 35  1  0  0  0  0
 10 58  1  0  0  0  0
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 18 24  2  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  2  0  0  0  0
 21 28  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
21676348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aMGCAAASAACRVAAAGgAACAAADRSgmAIwDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdNzaGNRqieWCl4BUPuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,13<I>R</I>,21<I>S</I>)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>.0<SUP>15,20</SUP>]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

> <PUBCHEM_IUPAC_NAME>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,13R,21S)-5,13-bis(4-hydroxyphenyl)-6,9,17,19,21-pentakis(oxidanyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GPBSBBVDERLESN-QZFRTWIZSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
556.10056145

> <PUBCHEM_MOLECULAR_FORMULA>
C30H20O11

> <PUBCHEM_MOLECULAR_WEIGHT>
556.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)OC5(C(C4C6=C(C=C(C=C6O5)O)O)O)C7=CC=C(C=C7)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)O[C@@]5([C@H]([C@H]4C6=C(C=C(C=C6O5)O)O)O)C7=CC=C(C=C7)O)O)O

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
556.10056145

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  42  5
14  19  6
15  17  8
15  20  8
16  18  8
16  21  8
17  22  8
18  24  8
19  26  8
19  27  8
20  23  8
21  28  8
22  25  8
23  25  8
23  30  8
24  29  8
26  32  8
27  33  8
28  29  8
13  3  5
30  34  8
31  34  8
32  35  8
33  35  8
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
4  20  8
4  31  8
40  41  8

$$$$
