98050105
  -OEChem-04282423162D

 51 54  0     1  0  0  0  0  0999 V2000
    6.6847    0.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110   -1.0859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -0.8945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3981   -0.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1741   -0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3820   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800   -2.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2847   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740   -0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0002    0.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6891    1.3658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957   -2.5009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7922   -1.8080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -2.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774   -2.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812   -1.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7940   -0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1669   -0.2457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2045   -0.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9678    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1236    0.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.7842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.4396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322    1.4659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    2.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.7738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    2.1562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.1190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
 14  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5 22  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 10  1  6  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  1  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 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 16 20  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98050105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYMAABIAAAEjBAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAgIAAAiAEEiIgJNjKCFRKCcAEkwBELmAfK7PzP4AADAAAYQADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,8R,9S,10S)-3,4,8-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,8R,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.0<SUP>1,10</SUP>.0<SUP>2,7</SUP>]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_NAME>
(1S,8R,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,8R,9S,10S)-11,11-dimethyl-3,4,8-tris(oxidanyl)-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,8R,9S,10S)-3,4,8-trihydroxy-5-isopropyl-11,11-dimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O5/c1-9(2)10-8-11-12(15(23)13(10)21)20-7-5-6-19(3,4)17(20)16(14(11)22)25-18(20)24/h8-9,14,16-17,21-23H,5-7H2,1-4H3/t14-,16-,17+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LCAZOMIGFDQMNC-DFYYWFRZSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
346.17802393

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O5

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=C2C(=C1)C(C3C4C2(CCCC4(C)C)C(=O)O3)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=C2C(=C1)[C@H]([C@@H]3[C@@H]4[C@]2(CCCC4(C)C)C(=O)O3)O)O)O

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.17802393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12  16  8
12  19  8
16  20  8
19  22  8
14  2  5
20  21  8
21  22  8
6  26  6
7  10  6
9  27  5

$$$$
