3001662
  -OEChem-04262410322D

 58 61  0     1  0  0  0  0  0999 V2000
    6.7303    2.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011   -3.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506   -2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576   -1.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -1.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    2.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2714    1.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4237    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6541    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2714   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    0.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9649    2.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9786    2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -0.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1075   -0.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1957   -1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0105    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9795   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -0.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1082   -3.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558   -3.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795    1.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3428    2.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090    1.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    0.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    1.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276    3.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921    2.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170    1.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528    3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6775   -0.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    1.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9014   -4.0709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6677   -3.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -3.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830   -3.8256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -3.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813   -2.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -2.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   -3.0604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7650    1.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2496   -0.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -1.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925   -2.1519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 42  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  1  0  0  0  0
  6 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
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 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
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 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
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 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
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 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
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 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3001662

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAYAEgBQAAAGgAACAAADUSAmAMyDoAABgCAAiBCAAACCAAgIAAAiAAGiIgdJyKEMRqgcCIlwBUOqAfA4PwOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>S</I>,10<I>S</I>)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0<SUP>2,7</SUP>.0<SUP>14,18</SUP>]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <PUBCHEM_IUPAC_NAME>
(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWRRJEICIPUPHZ-MYODQAERSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
416.18350323

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28O7

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3

> <PUBCHEM_CACTVS_TPSA>
75.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.18350323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8  1  6
12  16  8
12  18  8
13  17  8
13  20  8
16  19  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  23  8
24  25  8
9  15  5

$$$$