101816931
  -OEChem-04232402342D

 48 51  0     1  0  0  0  0  0999 V2000
    5.6603   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876    0.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9611   -1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208   -3.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    2.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473    0.6357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805   -1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -1.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3244   -1.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867   -0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3860   -1.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -2.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9522    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2424    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5867    1.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6304    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9810    3.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3198    3.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8568    0.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6462   -2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9888    3.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1148   -1.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957    0.5991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448   -0.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2053    3.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904   -2.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659   -2.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8000    4.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9276    4.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6237   -0.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8236   -2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2402   -1.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -1.4480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    3.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2175    3.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4125    3.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  2  0  0  0  0
  7 24  1  0  0  0  0
  7 30  1  0  0  0  0
  8 23  2  0  0  0  0
  9 28  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 35  1  0  0  0  0
 26 29  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101816931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PAAAAAAAAAAAAAAAAAAAASAAAAAwYAAABIAAAEgBQAAAGgAACAAADASwmAMyDoAABgCIAijSiAACCAAkIAAAiAEGiMgdJzaGNRqie2Kl4BUOuQfK7vzO4QADCAAYQADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.0<SUP>3,8</SUP>.0<SUP>14,18</SUP>]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_NAME>
17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
17-ethoxy-5-methoxy-7,12-dimethyl-13-oxidanyl-9,15-bis(oxidanylidene)-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
17-ethoxy-13-hydroxy-9,15-diketo-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18O9/c1-5-27-21-14-13(20(25)30-21)15(23)9(3)16-18(14)28-17-10(7-22)11(26-4)6-8(2)12(17)19(24)29-16/h6-7,21,23H,5H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
MVXUYXFLAIPLJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
414.09508215

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18O9

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1C2=C(C(=C(C3=C2OC4=C(C(=CC(=C4C=O)OC)C)C(=O)O3)C)O)C(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1C2=C(C(=C(C3=C2OC4=C(C(=CC(=C4C=O)OC)C)C(=O)O3)C)O)C(=O)O1

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.09508215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  12  8
10  13  8
12  16  8
13  14  8
14  15  8
15  16  8
18  19  8
18  22  8
19  21  8
21  25  8
22  24  8
24  25  8
11  3  3

$$$$
