5284592
  -OEChem-05032418302D

 63 65  0     1  0  0  0  0  0999 V2000
   10.7262   -1.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6044    2.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    1.1941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.3405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7262    0.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5923   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5023    0.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5103    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    1.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0923   -2.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923   -1.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663    0.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1961   -1.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9663   -1.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602   -0.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6928   -1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6994   -2.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4591    0.5902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -0.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1139    0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4922    1.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1010    1.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1203    1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7238    1.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5553   -2.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4023   -2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6292   -1.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923   -1.9605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2123   -1.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5923   -0.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9734   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245   -0.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9353   -2.8445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7324   -2.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285   -0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3807   -0.4648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -1.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1637   -3.0408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0115   -3.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2352   -2.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -1.3948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033   -2.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0003   -2.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -1.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712   -2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -1.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.5768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.4228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 54  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 28  1  6  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 18  2  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5284592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRAAAAGgAACAAAD0SAmAAyBoAABgCIAqBSAAACCAAgIAAAiAEGCIgMJzKGMRqCeCClwBUIuAeI7PzPwAABCAAIAACAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c][1]benzopyran-9-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>,10<I>a</I><I>R</I>)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10<I>a</I>-tetrahydro-6<I>a</I><I>H</I>-benzo[c]chromen-9-one

> <PUBCHEM_IUPAC_NAME>
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-1-oxidanyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,10aR)-3-(1,1-dimethylheptyl)-1-hydroxy-6,6-dimethyl-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GECBBEABIDMGGL-RTBURBONSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
372.26644501

> <PUBCHEM_MOLECULAR_FORMULA>
C24H36O3

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(C)(C)C1=CC(=C2[C@@H]3CC(=O)CC[C@H]3C(OC2=C1)(C)C)O

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.26644501

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
15  19  8
17  18  8
17  19  8
4  28  6
5  29  5
9  11  8
9  15  8

$$$$