101938899
  -OEChem-04232403282D

 71 74  0     1  0  0  0  0  0999 V2000
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   10.4223    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7133    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3942    3.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4544    0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0779    2.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101938899

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
946

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAASAAAAA0YIAAAAAAAEiRQAAAGgAACAAADESAmAAyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdJzaGNR6CeWCl4BUPuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-11-benzofuro[3,2-b][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-1,3,8,10<I>a</I>-tetrahydroxy-5<I>a</I>-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_NAME>
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-5a-(3-methylbut-2-enyl)-1,3,8,10a-tetrakis(oxidanyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H34O7/c1-17(2)7-6-8-19(5)9-11-21-23(32)16-24(33)26-27(21)37-29(14-13-18(3)4)22-12-10-20(31)15-25(22)36-30(29,35)28(26)34/h7,9-10,12-13,15-16,31-33,35H,6,8,11,14H2,1-5H3/b19-9+

> <PUBCHEM_IUPAC_INCHIKEY>
NXWCPHHIAZFSGN-DJKKODMXSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
506.23045342

> <PUBCHEM_MOLECULAR_FORMULA>
C30H34O7

> <PUBCHEM_MOLECULAR_WEIGHT>
506.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3(C(O2)(C4=C(O3)C=C(C=C4)O)CC=C(C)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)C(=O)C3(C(O2)(C4=C(O3)C=C(C=C4)O)CC=C(C)C)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.23045342

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  8
10  16  8
13  19  8
14  15  8
14  18  8
15  20  8
16  21  8
18  23  8
19  22  8
20  26  8
21  22  8
23  26  8
9  3  3
8  11  3

$$$$
