133561794
  -OEChem-10112121062D

 58 59  0     1  0  0  0  0  0999 V2000
    6.0010   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.2220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8671    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2220    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.2780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -2.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.7780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651    3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5991    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    2.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    1.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    4.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    4.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    4.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9231    4.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    3.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    3.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    3.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.5880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.9120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2191    0.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    1.2589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -1.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 17  1  1  6  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
 18  3  1  1  0  0  0
  3 55  1  0  0  0  0
 19  4  1  6  0  0  0
  4 56  1  0  0  0  0
 21  5  1  1  0  0  0
  5 57  1  0  0  0  0
  6 20  2  0  0  0  0
  7 26  1  0  0  0  0
  7 58  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  1  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 25  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  6  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
133561794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAkQAAAAAAAAAAAAAAAGgAACAAADxSwgAMCCAAABgCIAqBSAAAAAAAgAAAACAEAAEgREBIAAQAiQAAFgAAPAQPI6PyPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-3,5,5-trimethyl-4-[(3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxybutyl]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-3,5,5-trimethyl-4-[(3S)-3-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butyl]-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-3,5,5-trimethyl-4-[(3<I>S</I>)-3-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
(4S)-3,5,5-trimethyl-4-[(3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-4-[(3S)-3-[(2S,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxybutyl]-3,5,5-trimethyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-3,5,5-trimethyl-4-[(3S)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybutyl]cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H32O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13+,14-,15-,16+,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYLNHNDMNOPWAZ-KEUURHNTSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
372.21480336

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32O7

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=O)CC(C1CCC(C)OC2C(C(C(C(O2)CO)O)O)O)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=O)CC([C@@H]1CC[C@H](C)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)(C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.21480336

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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  5
17  1  6
23  26  6
18  3  5
19  4  6
21  5  5
9  10  5

$$$$
