13857951
  -OEChem-04232403122D

 69 73  0     1  0  0  0  0  0999 V2000
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    3.6014    1.1831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1314    3.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    2.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7332   -3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    1.1715    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6013    1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6214    2.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5562   -0.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5744   -1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9175    1.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
13857951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
963

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAASAAAAA0YIAABIAAAADRgAAAGgAACAAAD1SgmAIyDIAABkCIAqjSiAICCAAkIAAIiAFGCMgNNxYENQ6CWSCl4BEKKYPK7vzvgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxy-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[11-(3-furanyl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.0<SUP>1,14</SUP>.0<SUP>2,7</SUP>]pentadecan-6-yl]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[11-(furan-3-yl)-5-(2-hydroxypropan-2-yl)-2,6,10-trimethyl-3,13-dioxo-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxypropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[11-(furan-3-yl)-2,6,10-trimethyl-3,13-bis(oxidanylidene)-5-(2-oxidanylpropan-2-yl)-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[11-(3-furyl)-5-(1-hydroxy-1-methyl-ethyl)-3,13-diketo-2,6,10-trimethyl-12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecan-6-yl]-3-hydroxy-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34O9/c1-22(2,32)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)30)6-8-23(3)19(13-7-9-33-12-13)34-21(31)20-26(23,25)35-20/h7,9,12,14-16,19-20,27,32H,6,8,10-11H2,1-5H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
OZOFRBKHLATMMU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
490.22028266

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34O9

> <PUBCHEM_MOLECULAR_WEIGHT>
490.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C(CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C(CC(=O)C3(C14C(O4)C(=O)OC2C5=COC=C5)C)C(C)(C)O)(C)C(CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
490.22028266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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
12  23  3
13  17  3
14  24  3
15  26  3
18  27  3
19  28  3
28  32  8
28  33  8
32  35  8
25  4  3
7  33  8
7  35  8

$$$$
