14137123
  -OEChem-04292400162D

 56 58  0     1  0  0  0  0  0999 V2000
    7.7331    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893   -0.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    2.6602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6793    0.1003    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6793    1.7097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2629    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719   -0.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7987   -0.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418    2.1491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5446    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   -0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1814   -1.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619   -1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256   -1.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966    2.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5729    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 41  1  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 23  1  0  0  0  0
  7 28  1  0  0  0  0
  8 24  1  0  0  0  0
  8 30  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 24  2  0  0  0  0
 11 26  1  0  0  0  0
 11 51  1  0  0  0  0
 12 27  1  0  0  0  0
 12 52  1  0  0  0  0
 13 29  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14137123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAAYAAAAAkQAAAAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIAgDSCAAACAAgIAAAAAEAAEgRFBYAIAAiQAAF4AAHMIHK7PzOgAAAAAAAAAAAAAAAAAAAAYQADCAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4a,5,6,7-tetrahydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4a,5,6,7-tetrahydroxy-7-methyl-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4<I>a</I>,5,6,7-tetrahydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7<I>a</I>-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 4a,5,6,7-tetrahydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-4a,5,6,7-tetrakis(oxidanyl)-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4a,5,6,7-tetrahydroxy-7-methyl-1-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QNOVPOGNFVHQOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
438.13734088

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26O13

> <PUBCHEM_MOLECULAR_WEIGHT>
438.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2C(OC=C(C2(C(C1O)O)O)C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2C(OC=C(C2(C(C1O)O)O)C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.13734088

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  1  3
26  11  3
27  12  3
14  19  3
16  2  3
28  29  3
19  4  3
23  4  3
17  5  3
18  6  3
25  9  3

$$$$
