157791
  -OEChem-04232402462D

 72 78  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
157791

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB8PAAAAAAAAAAAAAAAAAAAASAAAAA0aMECAAAQAEiRUAAAGgAACAAADUSAmAAyDoAABgCIAqBSAAICCAAkIAAIiAFGCMgdJzaGNR6CeWCl4BUPuQfI7PzOoAACCAAIAABAAAQQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_CAS_NAME>
1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)-11-benzofuro[3,2-b][1]benzopyranone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3,5<I>a</I>,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.0<SUP>2,7</SUP>]trideca-2(7),3,5,10-tetraen-11-yl)-10<I>a</I>-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_NAME>
1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10a-(3-methylbut-2-enyl)-2-(9-methyl-5-oxidanyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-1,3,5a,8-tetrakis(oxidanyl)-[1]benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3,5a,8-tetrahydroxy-2-(5-hydroxy-9-methyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-11-yl)-10a-(3-methylbut-2-enyl)benzofuro[3,2-b]chromen-11-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H30O9/c1-16(2)8-9-32-30(38)28-26(42-33(32,39)22-7-5-20(35)12-25(22)41-32)13-23(36)27(29(28)37)18-10-17-14-31(3,15-18)40-24-11-19(34)4-6-21(17)24/h4-8,11-13,15,17,34-37,39H,9-10,14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UIIUFSXWGFBRFW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
570.18898253

> <PUBCHEM_MOLECULAR_FORMULA>
C33H30O9

> <PUBCHEM_MOLECULAR_WEIGHT>
570.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC12C(=O)C3=C(C=C(C(=C3O)C4=CC5(CC(C4)C6=C(O5)C=C(C=C6)O)C)O)OC1(C7=C(O2)C=C(C=C7)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC12C(=O)C3=C(C=C(C(=C3O)C4=CC5(CC(C4)C6=C(O5)C=C(C=C6)O)C)O)OC1(C7=C(O2)C=C(C=C7)O)O)C

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
570.18898253

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  14  3
11  21  3
13  24  3
18  23  8
18  29  8
19  28  8
19  30  8
22  27  8
22  33  8
23  32  8
25  26  8
25  28  8
26  31  8
27  35  8
29  36  8
30  31  8
32  37  8
33  38  8
35  39  8
36  37  8
38  39  8
15  4  3

$$$$
