11135781
  -OEChem-04232402482D

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    5.6945    0.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    2.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266   -0.4847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8504    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    2.1284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2331    0.8219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8504   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5605    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0027    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8164    2.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -3.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084   -2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027   -1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    3.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7331   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3166   -3.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7926    4.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331   -0.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -4.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6586    5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331   -0.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6200    2.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1200    3.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  1  0  0  0  0
 43 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11135781

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1310

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAQAACBAAAAGgAACAAAD0SAmAAyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgJJjaKFRKCcQEk4BEJmYeKzvDvoAABAAAAQADAAAYAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3S,9R,11R)-7-[(3,4-dihydroxyphenyl)-oxomethyl]-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>S</I>,9<I>R</I>,11<I>R</I>)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.0<SUP>1,6</SUP>]tridec-6-ene-8,13-dione

> <PUBCHEM_IUPAC_NAME>
(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3S,9R,11R)-7-[3,4-bis(oxidanyl)phenyl]carbonyl-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3S,9R,11R)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-7-protocatechuoyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27+,37+,38+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KXTNVBQRLRYVCO-LPSZMIQCSA-N

> <PUBCHEM_XLOGP3_AA>
8.9

> <PUBCHEM_EXACT_MASS>
602.36073931

> <PUBCHEM_MOLECULAR_FORMULA>
C38H50O6

> <PUBCHEM_MOLECULAR_WEIGHT>
602.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CC[C@@H]1C[C@]23C[C@@H](C(OC2=C(C(=O)[C@@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
602.36073931

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  6
15  23  6
32  38  8
32  39  8
38  42  8
39  43  8
42  44  8
43  44  8
7  13  5
9  17  5

$$$$
