5280389
  -OEChem-04192421152D

 36 40  0     1  0  0  0  0  0999 V2000
    3.5229   -1.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191    0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -2.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9714   -0.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9273    0.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229   -0.2972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9393   -1.1019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4691   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -0.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -1.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1112   -0.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2171    1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2004    2.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0755    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    3.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -3.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204    0.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -1.7889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294    1.0904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351   -2.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981    0.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6599    2.8560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6136    2.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1334    3.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -3.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0672   -3.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872   -3.1019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678    1.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 25  1  6  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4OAAAAAAAAAAAAAAAAAAAASIAAAA0YIAAAAAQAEiRQAAAGgAACAAADQSwmAMyDoAABgCIAqBSAAACCAAkIAAIiAEGCMgcJzaGNRqieWCl4BUMuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]eicosa-1,4,9,11,14,16,18-heptaen-13-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,7<I>R</I>)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>3,7</SUP>.0<SUP>14,19</SUP>]icosa-1,4,9,11,14,16,18-heptaen-13-one

> <PUBCHEM_IUPAC_NAME>
(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,7R)-11-methoxy-15-oxidanyl-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1,4,9,11,14,16,18-heptaen-13-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,7R)-15-hydroxy-11-methoxy-6,8,20-trioxapentacyclo[10.8.0.02,9.03,7.014,19]eicosa-1,4,9,11,14,16,18-heptaen-13-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-8,18-19H,1H3/t8-,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UTSVPXMQSFGQTM-DCXZOGHSSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
324.06338810

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12O6

> <PUBCHEM_MOLECULAR_WEIGHT>
324.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C2C(=C3C4C=COC4OC3=C1)OC5=CC=CC(=C5C2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C2C(=C3[C@@H]4C=CO[C@@H]4OC3=C1)OC5=CC=CC(=C5C2=O)O

> <PUBCHEM_CACTVS_TPSA>
74.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
324.06338810

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
10  14  8
11  13  8
13  15  8
13  17  8
14  15  8
17  18  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
3  11  8
3  19  8
7  25  6
8  26  6
9  10  8
9  11  8

$$$$