3086504
  -OEChem-04232403222D

 53 55  0     1  0  0  0  0  0999 V2000
    4.5798    2.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1506    2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166   -0.8984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3826   -0.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6506   -0.3984    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6506    0.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2926   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826    0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5005   -1.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5166    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3007   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3986   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -1.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797    1.2080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2926   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7826   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506    1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244   -0.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155    0.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3867    0.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9932    0.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825   -2.5203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    1.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    1.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5142   -2.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -2.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7959   -2.9436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406   -0.8614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -1.7084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -1.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -1.5620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622   -1.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3898    1.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2997   -1.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125   -0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854   -0.2737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3231   -0.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0864    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2421    0.2703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    1.9116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    1.6058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    1.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -1.2663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    2.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
  1 52  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  6  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  6  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  1  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 23 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3086504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABAAAAADAAAAAGgAACAAADxSggAICAAAAAgCIAihSgAAAAAAgAAAACAEAAEgAEBYAAQAAQAAE4AAIAYOKyPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarboxaldehyde

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,6<I>a</I><I>S</I>,7<I>R</I>,11<I>a</I><I>R</I>,11<I>b</I><I>S</I>)-7-hydroxy-4,4,11<I>b</I>-trimethyl-1,2,3,4<I>a</I>,5,6,7,8,11,11<I>a</I>-decahydrocyclohepta[a]naphthalene-6<I>a</I>,9-dicarbaldehyde

> <PUBCHEM_IUPAC_NAME>
(4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,6aS,7R,11aR,11bS)-4,4,11b-trimethyl-7-oxidanyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17+,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UDKRLAJJSYRYRU-NIMBFUQJSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
318.21949481

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30O3

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC3(C2CC=C(CC3O)C=O)C=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C(C[C@H]3O)C=O)C=O)(C)C

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.21949481

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
16  1  5
4  14  5
5  24  6
6  25  6
7  19  5

$$$$
