9938091
  -OEChem-06252205282D

 66 72  0     1  0  0  0  0  0999 V2000
    8.9422    1.5265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    1.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322   -1.6198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1456    3.6862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   -4.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1421   -1.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    5.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367   -5.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -4.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1678    0.8717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6456    2.8202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9090    1.8376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3888    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1190    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -1.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4621   -2.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5626   -3.1864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5912   -2.7032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1610    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2417   -0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1409    0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842    3.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7557   -3.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    4.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    4.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -4.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    4.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620   -2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785   -4.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -3.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0848   -4.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878    0.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0629   -2.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7158   -3.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466   -3.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0376   -2.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6710    0.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7656    3.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    0.7438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    2.6239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9561    3.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6953   -4.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
9938091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
986

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
9

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aNGCAAASAACRVAAAGgAACAAADRSgmAIwDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKGMRqieCGlwBUPuAfA4PwOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,5<I>R</I>,6<I>R</I>,13<I>R</I>,21<I>S</I>)-5,13-bis(3,4-dihydroxyphenyl)-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),9,15,17,19-hexaene-6,9,17,19,21-pentol

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27-,29+,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NSEWTSAADLNHNH-JXCVSLFXSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
576.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C30H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
576.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O

> <PUBCHEM_CACTVS_TPSA>
210

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
576.12677620

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
13  43  5
15  22  6
16  18  8
16  19  8
17  20  8
17  28  8
18  26  8
19  21  8
20  29  8
21  27  8
22  30  8
22  31  8
25  32  5
26  27  8
28  33  8
29  34  8
30  35  8
31  36  8
32  37  8
32  39  8
33  34  8
35  38  8
36  38  8
37  40  8
39  41  8
14  4  5
40  42  8
41  42  8
24  5  5

$$$$
