11776794
  -OEChem-05102416482D

 42 44  0     1  0  0  0  0  0999 V2000
    2.6067   -2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    2.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -0.8431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8636    0.1569    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7296    0.6569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9173   -1.1478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9173    0.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7296   -1.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    1.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6116    2.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5136    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624    1.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3048   -1.2440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    1.0286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.7709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310   -1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281   -1.8180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.0717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -0.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8077   -1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2062   -0.7354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -1.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.8431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    2.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089    2.7022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    2.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618   -0.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7588   -0.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    0.1033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7780    0.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    1.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 37  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  6  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11776794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwQAAAAAAAAGCAAAAAGgAACAAADxSggAICAAAAAgCIAoBQAAAAAAAgAAAACAEAAEgAEBIAAAAAQAAEgAAIAQOIyPCPgAAAAAAAAAAAAAQAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,3aS,9aS,9bS)-6-ethyl-3-hydroxy-3a-methyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,3aS,9aS,9bS)-6-ethyl-3-hydroxy-3a-methyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,3<I>a</I><I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-6-ethyl-3-hydroxy-3<I>a</I>-methyl-2,3,4,5,8,9,9<I>a</I>,9<I>b</I>-octahydro-1<I>H</I>-cyclopenta[a]naphthalen-7-one

> <PUBCHEM_IUPAC_NAME>
(3S,3aS,9aS,9bS)-6-ethyl-3-hydroxy-3a-methyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,3aS,9aS,9bS)-6-ethyl-3a-methyl-3-oxidanyl-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,3aS,9aS,9bS)-6-ethyl-3-hydroxy-3a-methyl-2,3,4,5,8,9,9a,9b-octahydro-1H-benz[e]inden-7-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O2/c1-3-10-11-8-9-16(2)13(5-7-15(16)18)12(11)4-6-14(10)17/h12-13,15,18H,3-9H2,1-2H3/t12-,13+,15+,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOTDLCMVUVGSDP-VRKREXBASA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
248.177630004

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O2

> <PUBCHEM_MOLECULAR_WEIGHT>
248.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2CCC3(C(C2CCC1=O)CCC3O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2CC[C@]3([C@H]([C@@H]2CCC1=O)CC[C@@H]3O)C

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.177630004

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
3  12  5
4  19  6
5  20  5

$$$$