44272112
  -OEChem-04282423182D

 53 57  0     1  0  0  0  0  0999 V2000
    1.4024   -1.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    2.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2997   -4.1011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896   -3.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579    3.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7877    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384    3.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5426    0.2290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2792    1.2117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8014   -0.7369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5758   -0.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1436   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0224   -1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514   -1.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1915    0.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -2.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7946   -1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117   -3.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752   -2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    0.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    1.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974    1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3346   -4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    4.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287    2.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3226    1.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.5532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0214   -1.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -0.4576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    0.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5611   -2.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045   -1.1329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -0.0081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2029    1.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    2.9437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2484   -4.7503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850    4.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0553    4.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1621    3.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7371    0.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3945   -0.2865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874    0.0561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1150    3.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6427    2.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9424    2.3168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  1  0  0  0  0
  5 27  1  0  0  0  0
  6 24  1  0  0  0  0
  6 28  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 10  1  0  0  0  0
  9 15  1  6  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  1  0  0  0
 11 14  1  0  0  0  0
 11 16  1  6  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  2  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44272112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
559

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASJAAAAwYMAABIAAAEjBQAAAGgAACAAADRSgmAMyDoAABgCAAiBCAAACCAAgIAAAiAAGiIgdNyKEMRqicCIlwBUOqAfA4PwOoAABCAAQQADAAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,11R,12R,15R)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(1R,11R,12R,15R)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,11<I>R</I>,12<I>R</I>,15<I>R</I>)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>]pentadeca-2,4(8),9-trien-15-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1R,11R,12R,15R)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,11R,12R,15R)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1R,11R,12R,15R)-11-(3,4,5-trimethoxyphenyl)-5,7,14-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24O7/c1-24-18-4-11(5-19(25-2)22(18)26-3)20-12-6-16-17(29-10-28-16)7-13(12)21-14(8-23)15(20)9-27-21/h4-7,14-15,20-21,23H,8-10H2,1-3H3/t14-,15-,20+,21-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GAPFRQMOPFLDIS-YJPXFSGGSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
400.15220310

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24O7

> <PUBCHEM_MOLECULAR_WEIGHT>
400.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO)C4=CC5=C(C=C24)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3CO[C@H]([C@H]3CO)C4=CC5=C(C=C24)OCO5

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.15220310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10  32  5
11  16  6
13  14  8
13  17  8
14  18  8
16  21  8
16  22  8
17  19  8
18  20  8
19  20  8
21  24  8
22  23  8
23  26  8
24  26  8
8  30  6
9  15  6

$$$$
