11440685
  -OEChem-04192418012D

 54 57  0     1  0  0  0  0  0999 V2000
    4.4455   -1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237    1.6081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9896    2.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631   -2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6195    0.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7361   -1.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033    1.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9775   -0.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2455   -0.4234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1115    0.0766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2455   -1.4234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9775   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.0835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1115   -1.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   -0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    0.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9935    1.6459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4455   -0.4025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3515   -1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    0.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -0.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4807    1.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4796   -0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8443    0.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1896   -2.0060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5881   -1.3157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4274    0.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130   -2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5100   -2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7561    0.5811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579    0.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    1.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1091    1.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335   -1.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3805   -1.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535   -0.3864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8655    0.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    1.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255    0.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4548    1.9528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9079   -0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5254    2.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   -0.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    1.5088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1635   -0.9798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0130   -0.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7958    0.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
 20  3  1  1  0  0  0
  3 48  1  0  0  0  0
  4 22  2  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  1  0  0  0
 10 16  1  0  0  0  0
 10 29  1  6  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  6  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  1  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 21  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  6  0  0  0
 21 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  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 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11440685

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAADRgAAAGgAACAAADxSgmAIyDIAABkCIAqjSiAICCAAkIAAIiAFGCMgMNxYENQqCWSCl4BEIKYPKzvDvgAAAAAAAAADAAAYAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furanyl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f][2]benzopyran-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (2<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,7<I>R</I>,9<I>S</I>,10<I>a</I><I>S</I>,10<I>b</I><I>R</I>)-2-(furan-3-yl)-9-hydroxy-6<I>a</I>,10<I>b</I>-dimethyl-4,10-dioxo-2,4<I>a</I>,5,6,7,8,9,10<I>a</I>-octahydro-1<I>H</I>-benzo[f]isochromene-7-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-oxidanyl-4,10-bis(oxidanylidene)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(3-furyl)-9-hydroxy-4,10-diketo-6a,10b-dimethyl-2,4a,5,6,7,8,9,10a-octahydro-1H-benz[f]isochromene-7-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26O7/c1-20-6-4-12-19(25)28-15(11-5-7-27-10-11)9-21(12,2)17(20)16(23)14(22)8-13(20)18(24)26-3/h5,7,10,12-15,17,22H,4,6,8-9H2,1-3H3/t12-,13-,14-,15-,17-,20-,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BLTMVAIOAAGYAR-CEFSSPBYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
390.16785316

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26O7

> <PUBCHEM_MOLECULAR_WEIGHT>
390.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(=O)OC(CC3(C1C(=O)C(CC2C(=O)OC)O)C)C4=COC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]3C(=O)O[C@@H](C[C@@]3([C@H]1C(=O)[C@H](C[C@H]2C(=O)OC)O)C)C4=COC=C4

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.16785316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  29  6
11  30  6
13  23  5
21  24  6
24  25  8
24  26  8
25  28  8
20  3  5
7  26  8
7  28  8
8  18  5
9  19  5

$$$$