182270
  -OEChem-05042205402D

 66 73  0     1  0  0  0  0  0999 V2000
    6.5996    1.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041   -1.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235    3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6694    0.0836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1545    2.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5580   -3.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687   -0.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    1.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -2.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7743    1.7565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8013    3.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5235   -0.4614    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5996   -0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1575    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2170    0.8452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5235    2.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4474   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8301    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1264   -0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6267   -1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501   -2.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7047   -1.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849   -2.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7479    0.0711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2690   -0.8732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4726    0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2612    0.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2611    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7747    1.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7745    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2880    2.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2879    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8917    1.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3805    1.5859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4501    0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9866    3.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7196   -3.1259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5774   -2.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2807   -2.0216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3678    0.0603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5904   -0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2315   -4.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5662   -1.4404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    1.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5628    0.3721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1548    1.8125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9864    3.2028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0926    2.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4996    4.0455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
 17  4  1  1  0  0  0
  4 50  1  0  0  0  0
  5 25  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7 30  1  0  0  0  0
  7 58  1  0  0  0  0
 32  8  1  1  0  0  0
  8 59  1  0  0  0  0
  9 33  1  0  0  0  0
  9 60  1  0  0  0  0
 10 36  1  0  0  0  0
 10 63  1  0  0  0  0
 11 40  1  0  0  0  0
 11 65  1  0  0  0  0
 12 42  1  0  0  0  0
 12 66  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  6  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 16 46  1  1  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 24 26  1  0  0  0  0
 24 33  2  0  0  0  0
 25 27  2  0  0  0  0
 26 34  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  6  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 36  2  0  0  0  0
 35 57  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 61  1  0  0  0  0
 39 41  2  0  0  0  0
 39 62  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAA0aNECAAAQAEiRUAAAGgAACAAADFSgmAIwDoAABgCIAqBSAAICCAAgIAAIiAFGiMgdNzKGMR6CeCGlwBUPuQfK7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9R,16S,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9R,16S,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>,9<I>R</I>,16<I>S</I>,18<I>S</I>,27<I>S</I>)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0<SUP>1,13</SUP>.0<SUP>3,12</SUP>.0<SUP>6,11</SUP>.0<SUP>18,27</SUP>.0<SUP>20,25</SUP>]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <PUBCHEM_IUPAC_NAME>
(8S,9R,16S,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9R,16S,18S,27S)-9-[3,4-bis(oxidanyl)phenyl]-5,8,16,21,23-pentakis(oxidanyl)-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9R,16S,18S,27S)-9-(3,4-dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3(12),4,6(11),13,20,22,24-heptaen-15-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H24O12/c31-12-4-17(33)13-7-23-28(39-21(13)5-12)29-10-30(38,42-23)24(37)8-15(29)25-22(41-29)9-18(34)14-6-20(36)26(40-27(14)25)11-1-2-16(32)19(35)3-11/h1-5,8-9,20,23,26,28,31-36,38H,6-7,10H2/t20-,23-,26+,28-,29?,30-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XNGZKGIFXTWBFN-FVKXOKHWSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
576.12677620

> <PUBCHEM_MOLECULAR_FORMULA>
C30H24O12

> <PUBCHEM_MOLECULAR_WEIGHT>
576.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=CC3=C2C4=CC(=O)C5(CC4(O3)C6C(O5)CC7=C(C=C(C=C7O6)O)O)O)O)C8=CC(=C(C=C8)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=C1C(=CC3=C2C4=CC(=O)[C@@]5(CC4(O3)[C@@H]6[C@@H](O5)CC7=C(C=C(C=C7O6)O)O)O)O)C8=CC(=C(C=C8)O)O)O

> <PUBCHEM_CACTVS_TPSA>
196

> <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>
1

> <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>
540

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
14  43  6
16  46  5
19  23  8
19  25  8
23  28  8
24  26  8
24  33  8
25  27  8
26  34  8
27  30  8
28  30  8
31  37  6
33  35  8
34  36  8
35  36  8
37  38  8
37  39  8
38  40  8
39  41  8
17  4  5
40  42  8
41  42  8
32  8  5

$$$$
