442012
  -OEChem-04232402462D

 49 54  0     1  0  0  0  0  0999 V2000
    9.1103    1.0119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    3.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -1.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920    4.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888   -4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0302    1.6098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3723    0.6701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0038    2.2280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7450    1.2621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4027    1.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7151   -0.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1439    0.7533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0074    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.0349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3317    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882    2.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332    3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1097   -1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -1.9906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9841   -0.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7424   -3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -4.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    0.0189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5250    0.4410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5632    2.3181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834    0.1544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2269    2.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9356    1.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    0.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4762    3.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    2.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -1.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -0.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791   -1.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.9373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8908   -0.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    3.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -2.4694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091   -3.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2265   -2.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892   -5.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 14  1  1  1  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
 10  3  1  6  0  0  0
  3 45  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  6  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  1  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  1  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 16 34  1  1  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  6  0  0  0
 22 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442012

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
738

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAEgAAASAAAAA0aJECBIAAAADRgAAAGgAACAAAD1SgmAIyDIAABkCIAijSiAICCAAkIAAIiAFGCMgNJxYENQqCWSCl4BELKYPK7PzPgAAAAAAAAADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(3-furanyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>S</I>,5<I>R</I>,8<I>R</I>,11<I>R</I>,12<I>S</I>,13<I>S</I>,15<I>S</I>)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>.0<SUP>13,15</SUP>]heptadecane-7,17-dione

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(furan-3-yl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-oxidanyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3S,5R,8R,11R,12S,13S,15S)-5-(3-furyl)-12-hydroxy-3,11-dimethyl-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22O7/c1-18-7-11(9-4-6-24-8-9)25-16(21)10(18)3-5-19(2)14(18)12-13-15(26-13)20(19,23)17(22)27-12/h4,6,8,10-15,23H,3,5,7H2,1-2H3/t10-,11+,12+,13-,14-,15-,18+,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TXOMRNMZLZXJQP-OQDMGONLSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
374.13655304

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22O7

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(=O)OC(CC3(C1C4C5C(C2(C(=O)O4)O)O5)C)C6=COC=C6

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]3C(=O)O[C@H](C[C@]3([C@@H]1[C@H]4[C@H]5[C@@H]([C@@]2(C(=O)O4)O)O5)C)C6=COC=C6

> <PUBCHEM_CACTVS_TPSA>
98.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.13655304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
12  1  5
14  1  5
11  29  5
13  21  5
16  34  5
22  24  6
24  25  8
24  26  8
25  27  8
10  3  6
7  26  8
7  27  8
8  18  6
9  28  6

$$$$
