58636974
  -OEChem-04232403072D

 53 58  0     1  0  0  0  0  0999 V2000
    6.1979   -0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548    0.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6512    0.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093   -2.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -1.1879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2865    3.0205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    1.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874   -0.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4214    0.3567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1534    0.3567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3034   -1.1848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4214    1.3567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5114   -0.1502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1534    1.3567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2874    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4054   -1.7126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5033   -1.1918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0474   -0.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036   -0.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    0.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534    1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7157    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7368   -1.9161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    2.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -0.4550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469    2.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    2.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -2.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428   -0.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410   -0.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9666   -0.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1937   -1.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406   -1.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625   -0.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    0.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9474   -3.0205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.5252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6405    2.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -2.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -3.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -2.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 11  1  0  0  0  0
  9  2  1  1  0  0  0
  2 12  1  0  0  0  0
 13  3  1  1  0  0  0
  3 43  1  0  0  0  0
 16  4  1  1  0  0  0
  4 44  1  0  0  0  0
 17  5  1  6  0  0  0
  5 45  1  0  0  0  0
  6 24  1  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  1  0  0  0
 11 16  1  0  0  0  0
 11 28  1  6  0  0  0
 12 15  1  0  0  0  0
 12 29  1  6  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 31  1  6  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58636974

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEiQAAQAAAAAwYIAABIkAAEjAAAAAGgAACAAAD1SggAICCAAABgCIAgDQCAAAAAAgAAAACAEAAEgBFBIAIAACUAAFgAALIQPI6PyPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-6-isopropyl-1-methyl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>,7<I>R</I>,8<I>S</I>,10<I>S</I>,12<I>S</I>)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.0<SUP>2,4</SUP>.0<SUP>2,8</SUP>.0<SUP>8,10</SUP>.0<SUP>13,17</SUP>]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_NAME>
(1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,4S,5R,6S,7R,8S,10S,12S)-1-methyl-5,6,7-tris(oxidanyl)-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-6-isopropyl-1-methyl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DYVDZVMUDBCZSA-LZVGCMTRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
378.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1(C(C2C3(O2)C4(CCC5=C(C4CC6C3(C1O)O6)COC5=O)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@]1([C@@H]([C@H]2[C@@]3(O2)[C@]4(CCC5=C([C@@H]4C[C@H]6[C@]3([C@@H]1O)O6)COC5=O)C)O)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
8  1  5
10  19  5
11  28  6
12  29  6
14  31  6
9  2  5
13  3  5
16  4  5
17  5  6

$$$$
