12311205
  -OEChem-09062604242D

 69 74  0     1  0  0  0  0  0999 V2000
    4.4712    3.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    1.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5187    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5187    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    4.1377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    2.6377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    4.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -2.8623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010   -1.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.8623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111    2.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111    4.9829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    5.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    5.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174    4.7516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    1.9830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6199    5.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875    3.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5875    4.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751   -0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.6746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 20  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
 31  4  1  1  0  0  0
  4 35  1  0  0  0  0
  5 24  1  0  0  0  0
  5 36  1  0  0  0  0
  6 27  1  0  0  0  0
  6 36  1  0  0  0  0
 28  7  1  1  0  0  0
  7 60  1  0  0  0  0
 29  8  1  6  0  0  0
  8 61  1  0  0  0  0
 30  9  1  6  0  0  0
  9 62  1  0  0  0  0
 10 33  1  0  0  0  0
 10 38  1  0  0  0  0
 11 34  1  0  0  0  0
 11 39  1  0  0  0  0
 12 37  1  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 13 40  1  6  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  1  0  0  0
 15 17  1  0  0  0  0
 15 21  1  1  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 25 34  1  0  0  0  0
 25 49  1  0  0  0  0
 26 33  2  0  0  0  0
 26 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 37  1  1  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  2  0  0  0  0
 36 56  1  0  0  0  0
 36 57  1  0  0  0  0
 37 58  1  0  0  0  0
 37 59  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12311205

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASJAAAA0YMEAAAAAAEjBQAAAGgAACAAADRSwmAMyDoAABgCIAiDSCAACCAAgIAAAiAEGiIgdNzKEMRqieCKlwBUPqAfK6PyOoAABCAAQQADAAAYQACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>,5<I>a</I><I>R</I>,8<I>a</I><I>R</I>)-5-[3,5-dimethoxy-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5<I>a</I>,8,8<I>a</I>,9-tetrahydro-5<I>H</I>-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_NAME>
(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,5aR,8aR)-5-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-dimethoxy-phenyl]-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,5aR,8aR)-5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-5a,8,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H30O12/c1-33-17-5-12(6-18(34-2)25(17)39-27-24(31)23(30)22(29)19(8-28)38-27)20-14-7-16-15(36-10-37-16)4-11(14)3-13-9-35-26(32)21(13)20/h4-7,13,19-24,27-31H,3,8-10H2,1-2H3/t13-,19+,20+,21-,22+,23-,24+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QMXNRLBPHJPLKV-QNRBAVQLSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
546.17372639

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O12

> <PUBCHEM_MOLECULAR_WEIGHT>
546.5

> <PUBCHEM_SMILES>
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O

> <PUBCHEM_CONNECTIVITY_SMILES>
COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4C(CC5=CC6=C(C=C35)OCO6)COC4=O

> <PUBCHEM_CACTVS_TPSA>
163

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.17372639

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  40  6
14  41  5
15  21  5
17  19  8
17  22  8
19  23  8
21  25  8
21  26  8
22  24  8
23  27  8
24  27  8
25  34  8
26  33  8
32  37  5
33  35  8
34  35  8
31  4  5
28  7  5
29  8  6
30  9  6

$$$$
