161619
  -OEChem-04292400012D

 65 68  0     1  0  0  0  0  0999 V2000
    6.8671   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    6.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793   -2.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6793   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2629   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900   -3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -5.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -0.1548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -2.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2167   -0.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283   -0.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006   -3.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826   -3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5793   -3.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
 20  1  1  1  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  2  0  0  0  0
 22  5  1  6  0  0  0
  5 53  1  0  0  0  0
 23  6  1  1  0  0  0
  6 54  1  0  0  0  0
 24  7  1  6  0  0  0
  7 55  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  1  0  0  0  0
 10 58  1  0  0  0  0
 11 35  1  0  0  0  0
 11 65  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  6  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  6  0  0  0
 14 17  1  0  0  0  0
 14 19  1  6  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  1  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 35  2  0  0  0  0
 33 63  1  0  0  0  0
 34 35  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
161619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
792

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0QIAAAAAAAEABAAAAGgAACAAADRSwmAMyDoAABgCIAqDSCAACCAAgIAAIiAEGCMgZNjKCMRKicAAlwBEPuIfK7vyuoAAAAAAAAABAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-hydroxyphenyl)ethyl (1S,4aS,7R,7aS)-7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4aS,7R,7aS)-7-methyl-6-oxo-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 2-(4-hydroxyphenyl)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-hydroxyphenyl)ethyl (1<I>S</I>,4<I>a</I><I>S</I>,7<I>R</I>,7<I>a</I><I>S</I>)-7-methyl-6-oxo-1-[(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]oxy-4<I>a</I>,5,7,7<I>a</I>-tetrahydro-1<I>H</I>-cyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-(4-hydroxyphenyl)ethyl (1S,4aS,7R,7aS)-7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-hydroxyphenyl)ethyl (1S,4aS,7R,7aS)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-6-oxidanylidene-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4aS,7R,7aS)-6-keto-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid 2-(4-hydroxyphenyl)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30O11/c1-11-16(27)8-14-15(22(31)32-7-6-12-2-4-13(26)5-3-12)10-33-23(18(11)14)35-24-21(30)20(29)19(28)17(9-25)34-24/h2-5,10-11,14,17-21,23-26,28-30H,6-9H2,1H3/t11-,14+,17+,18+,19+,20-,21+,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBXLWOOOZVFVNF-MUNFHUKUSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
494.17881177

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30O11

> <PUBCHEM_MOLECULAR_WEIGHT>
494.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(CC1=O)C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OCCC4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OCCC4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.17881177

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
16  1  6
20  1  5
12  36  6
13  37  6
14  19  6
25  27  5
30  31  8
30  32  8
31  33  8
32  34  8
33  35  8
34  35  8
22  5  6
23  6  5
24  7  6

$$$$
