101098714
  -OEChem-04232403212D

 71 74  0     1  0  0  0  0  0999 V2000
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   10.9965    0.6071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6700    0.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4193   -3.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7325   -2.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4514   -4.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0749   -1.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
101098714

> <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>
(5aR,10aS)-9-[(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>
(5aR,10aS)-9-[(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>
(5<I>a</I><I>R</I>,10<I>a</I><I>S</I>)-9-[(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>
(5aR,10aS)-9-[(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>
(5aR,10aS)-9-[(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>
(5aR,10aS)-9-[(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)9-10-21-23(32)12-11-22-27(21)37-30(35)28(34)26-24(33)15-20(31)16-25(26)36-29(22,30)14-13-18(3)4/h7,9,11-13,15-16,31-33,35H,6,8,10,14H2,1-5H3/b19-9+/t29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
USZRAMUXEQHMID-SIFBFURESA-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=C(C=CC2=C1OC3(C2(OC4=CC(=CC(=C4C3=O)O)O)CC=C(C)C)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C(C=CC2=C1O[C@]3([C@@]2(OC4=CC(=CC(=C4C3=O)O)O)CC=C(C)C)O)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>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  12  8
10  17  8
12  16  8
14  15  8
14  22  8
15  23  8
16  19  8
17  20  8
19  20  8
22  25  8
23  26  8
25  26  8
9  3  5
8  11  5

$$$$
