158255
  -OEChem-12022207172D

 64 70  0     1  0  0  0  0  0999 V2000
    4.7126    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1775    1.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    3.5156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0263   -4.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127   -1.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -1.7451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198   -1.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7811    5.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4054   -5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870    0.7010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0092    2.6496    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7458    1.6669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2660   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7587   -0.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4370    0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094   -1.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5358    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2767   -1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0922   -3.3570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0637   -2.8739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4938   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9058   -1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5139    0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8991   -3.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848   -0.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564    4.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2294    3.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7928   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8409   -4.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223    4.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282   -3.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6763   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5700   -4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2670   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5266    2.9911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5919   -2.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9390   -3.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082   -3.7007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172   -2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838    0.3050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    3.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9912    0.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    3.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4090    2.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9699   -2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700   -4.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180    4.7443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283    4.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2113   -2.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8289   -2.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2868   -4.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1001   -0.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1823   -3.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6402   -5.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3800    5.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3694   -5.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  1  0  0  0  0
  4 48  1  0  0  0  0
 22  5  1  6  0  0  0
  5 53  1  0  0  0  0
  6 25  1  0  0  0  0
  6 56  1  0  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  8 32  1  0  0  0  0
  8 60  1  0  0  0  0
  9 37  1  0  0  0  0
  9 63  1  0  0  0  0
 10 40  1  0  0  0  0
 10 64  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 41  1  1  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 13 20  1  6  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 18 27  2  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 28  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 30  1  6  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 27 49  1  0  0  0  0
 28 33  1  0  0  0  0
 28 50  1  0  0  0  0
 29 34  2  0  0  0  0
 29 51  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 33 37  2  0  0  0  0
 33 54  1  0  0  0  0
 34 37  1  0  0  0  0
 34 55  1  0  0  0  0
 35 38  1  0  0  0  0
 35 58  1  0  0  0  0
 36 39  2  0  0  0  0
 36 59  1  0  0  0  0
 38 40  2  0  0  0  0
 38 61  1  0  0  0  0
 39 40  1  0  0  0  0
 39 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
158255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
905

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aNGCAAASAACRVAAAGgAACAAADRSgmAIwDoAABgCAAiBCAAACCAAgIAAIiAAGCIgdNyKGMRqieCClwBUPuAfA4PwOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_NAME>
(1R,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-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>
(1R,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-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>
(1R,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-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/C30H24O10/c31-15-5-1-13(2-6-15)27-21(36)11-18-19(34)12-23-25(28(18)38-27)26-24-20(35)9-17(33)10-22(24)39-30(40-23,29(26)37)14-3-7-16(32)8-4-14/h1-10,12,21,26-27,29,31-37H,11H2/t21-,26-,27-,29?,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LQRHGTVFFPMWCG-OUWOJJBZSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
544.13694696

> <PUBCHEM_MOLECULAR_FORMULA>
C30H24O10

> <PUBCHEM_MOLECULAR_WEIGHT>
544.5

> <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)C7=CC=C(C=C7)O)O

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

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
544.13694696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
72

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  41  5
13  20  6
14  16  8
14  17  8
15  18  8
15  26  8
16  24  8
17  19  8
18  27  8
19  25  8
20  28  8
20  29  8
23  30  6
24  25  8
26  31  8
27  32  8
28  33  8
29  34  8
30  35  8
30  36  8
31  32  8
33  37  8
34  37  8
35  38  8
36  39  8
38  40  8
39  40  8
12  4  3
22  5  6

$$$$
