6466
 OpenBabel05082101102D

 47 51  0  0  1  0  0  0  0  0999 V2000
    5.3027    0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0640   -1.7746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3580   -0.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808    1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795    1.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -0.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0688   -1.2180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8938   -0.3224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1568   -1.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6426    0.1984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0668   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -0.1064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1197   -1.4458    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2376   -0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5591   -1.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0153   -0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5190   -1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -0.7926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7116    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5586    1.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028   -1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8189    0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497   -1.9575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587    0.4078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   -1.8018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917   -1.4148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9071    0.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6754    0.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6296   -2.6105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9743   -2.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9968   -2.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675   -2.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7054   -2.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -1.2441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    0.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054    0.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1780   -2.1468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484    0.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3875   -0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -1.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274    2.3836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 43  1  0  0  0  0
  3 46  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  6  0  0  0
 10  1  1  1  0  0  0
 10 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 28  1  1  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  6  0  0  0
 14  2  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  2  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20  3  1  0  0  0  0
 20 24  1  0  0  0  0
 20 38  1  1  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6466

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
772

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAaMEAAAwQAAABggSAGDAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAAAAAgAAAICAEAAAgAFBYAIQACUAAFoAAIMAPK7vzPgAAAAAAAAADAAAYAACAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>R</I>,5<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,12<I>S</I>)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1<SUP>5,8</SUP>.0<SUP>1,10</SUP>.0<SUP>2,8</SUP>]heptadec-13-ene-9-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,5S,8S,9S,10R,11S,12S)-11-methyl-6-methylidene-5,12-bis(oxidanyl)-16-oxidanylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-16-keto-11-methyl-6-methylene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IXORZMNAPKEEDV-OBDJNFEBSA-N

>  <PUBCHEM_XLOGP3>
0.2

>  <PUBCHEM_EXACT_MASS>
346.141638

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H22O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
346.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

>  <PUBCHEM_CACTVS_TPSA>
104

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.141638

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

>  <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  1  5
11  22  6
13  23  6
14  2  5
20  3  6
7  12  5
8  26  6
9  27  6

$$$$
