21626385
  -OEChem-04232402442D

 46 50  0     1  0  0  0  0  0999 V2000
    2.5415    1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    3.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3302   -1.3275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    2.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854   -0.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965   -3.7068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3131    1.1530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6551    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9703    0.3449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6816    2.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9404    1.7450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6780    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974    0.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757   -0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1004   -0.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    2.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2602   -1.5076    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7013   -0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -3.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -2.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322   -4.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    0.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1604    0.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585    2.8692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    2.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1687   -1.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453   -0.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146    3.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092    3.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5798    2.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9639    1.6067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4063   -0.6878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7946    0.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8167    4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    3.7288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6542   -1.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8239    3.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763   -3.3076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -4.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
 10  2  1  6  0  0  0
  2 43  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  1  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  6  0  0  0
 10 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  1  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 21  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21626385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
755

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAkSIECAAAAAACBgAAAGgAACAAAD1SgmAIyDIAABkCIAijSiAICCAAkIAAIiAFGCMgNJxYENQqCWSCl4BELOYPK7PzPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,3S,11R,12R)-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,3S,11R,12R)-5-(3-furanyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,3<I>S</I>,11<I>R</I>,12<I>R</I>)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>]hexadeca-8,15-diene-7,13-dione

> <PUBCHEM_IUPAC_NAME>
(1R,2S,3S,11R,12R)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,3S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-oxidanyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S,3S,11R,12R)-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h3-5,7-8,10,13-15,23H,6,9H2,1-2H3/t13-,14?,15+,18-,19-,20+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVIOMDMYQSLLQA-BHXOAUIUSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
356.12598835

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20O6

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC=C3C(=O)OC(CC3(C1C4C=CC2(C(=O)O4)O)C)C5=COC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC=C3C(=O)OC(C[C@]3([C@@H]1[C@H]4C=C[C@@]2(C(=O)O4)O)C)C5=COC=C5

> <PUBCHEM_CACTVS_TPSA>
86

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.12598835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  28  5
10  2  6
21  23  3
23  24  8
23  25  8
24  26  8
6  25  8
6  26  8
7  27  5
8  15  5
9  17  6

$$$$
