75034076
  -OEChem-04282423382D

 52 55  0     1  0  0  0  0  0999 V2000
    9.7082   -0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532    2.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9670    0.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    3.4495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7915    3.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7145    0.0650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3116    0.8672    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7671    0.3850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7787    1.3849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.7333    1.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.1393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1174   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9141    2.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -2.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.1393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.6393    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0830    4.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8521    1.1710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296   -0.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    1.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4046   -0.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6201   -0.3669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472   -1.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6148   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6611    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4470    1.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7028    4.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    5.0691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632    4.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 21  2  0  0  0  0
  8 23  1  0  0  0  0
  8 46  1  0  0  0  0
  9 24  1  0  0  0  0
  9 47  1  0  0  0  0
 10 26  1  0  0  0  0
 10 48  1  0  0  0  0
 11 27  1  0  0  0  0
 11 52  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75034076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAEgAAAYAAAAAkSIAAAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBIAIQAiQAAFwAAHIIHK7PzOgAAAAAAAAAAAAAAAAAAAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-hydroxy-2-methyl-10-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.0<SUP>2,4</SUP>]dec-7-ene-7-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-hydroxy-2-methyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 10-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-methyl-5-oxidanyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-hydroxy-2-methyl-10-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-ene-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H24O11/c1-17-8-7(10(20)13(17)28-17)5(14(23)24-2)4-25-15(8)27-16-12(22)11(21)9(19)6(3-18)26-16/h4,6-13,15-16,18-22H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VZRXACBYBGKGNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
404.13186158

> <PUBCHEM_MOLECULAR_FORMULA>
C17H24O11

> <PUBCHEM_MOLECULAR_WEIGHT>
404.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C3C(C(C1O2)O)C(=COC3OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12C3C(C(C1O2)O)C(=COC3OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.13186158

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

> <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  1  3
26  10  3
12  18  3
14  17  3
15  19  3
16  2  3
25  27  3
17  4  3
22  4  3
23  8  3
24  9  3

$$$$
