10962081
  -OEChem-04242418592D

 68 70  0     1  0  0  0  0  0999 V2000
    7.1971    3.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4054   -1.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7446    4.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213    2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    2.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4965   -0.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    0.6202    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8828    1.5599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8563    2.1782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5975    1.2122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6197    3.0268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5676   -0.1879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4857    3.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2553    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8599    1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152    3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2400    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842    0.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7134    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    2.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964   -1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965   -1.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    2.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    3.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965   -3.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964   -4.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5988    0.1258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3775    0.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    2.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5163    3.3046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    4.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1516    3.7116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514    2.8876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9481   -1.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -1.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7341   -0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5527    4.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8849   -1.5677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431    1.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101    1.7514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899    1.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    0.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2896   -0.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -1.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8064   -0.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -1.8947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155    2.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3764   -2.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    4.0934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165   -3.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    3.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.2294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077    2.7265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4595   -4.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864   -5.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334   -4.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 54  1  0  0  0  0
  7 20  2  0  0  0  0
  8 25  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  1  1  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  1  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 18 22  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 34  2  0  0  0  0
 32 60  1  0  0  0  0
 33 35  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10962081

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACAAAAAGgAACAAAD0SAgAACAAAAAgCIAqBSAAIAAAAgIAAICAFAAEgJBBIIAQAAUAAEwAAJkYPL7vTvgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-tricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,6R,8S,9S,12Z)-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-2-[(2E,4E)-1-oxohexa-2,4-dienyl]tricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,6<I>R</I>,8<I>S</I>,9<I>S</I>,12<I>Z</I>)-2-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2<I>E</I>,4<I>E</I>)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.0<SUP>2,7</SUP>]dodec-4-ene-3,10,11-trione

> <PUBCHEM_IUPAC_NAME>
(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyltricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-1,4,6,9-tetramethyl-5,6,9-tris(oxidanyl)-12-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]tricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,6R,8S,9S,12Z)-2-[(2E,4E)-hexa-2,4-dienoyl]-5,6,9-trihydroxy-12-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,6,9-tetramethyl-tricyclo[6.2.2.02,7]dodec-4-ene-3,10,11-trione

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-27(6,36)21(31)15(3)22(32)28(20,17(30)14-12-10-8-2)25(4,23(18)33)24(34)26(19,5)35/h7-14,19-20,29,31,35-36H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t19-,20?,25-,26+,27-,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VNCFIIWODJHVEC-JKWDRGRUSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
496.20971797

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32O8

> <PUBCHEM_MOLECULAR_WEIGHT>
496.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC(=C1C2C3C(C(=C(C(=O)C3(C(C1=O)(C(=O)C2(C)O)C)C(=O)C=CC=CC)C)O)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C(=C/1\[C@@H]2C3[C@@](C(=C(C(=O)[C@@]3([C@](C1=O)(C(=O)[C@@]2(C)O)C)C(=O)/C=C/C=C/C)C)O)(C)O)/O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.20971797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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>
13  1  6
10  20  5
11  19  6
12  38  5
9  14  3

$$$$