9975052
  -OEChem-04282423362D

 53 55  0     1  0  0  0  0  0999 V2000
    2.5369    1.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456   -1.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -2.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    1.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    1.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290   -0.1246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    1.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0290    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -1.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776   -1.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6682   -3.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0502   -3.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3482   -4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285    2.2600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5629   -0.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4226    2.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6244    2.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5459    1.3247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    3.1746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    2.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    2.4660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790    3.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7967   -0.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3372    0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4869   -1.7493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0964   -1.0544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    4.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2600   -3.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762   -4.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531   -4.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 45  1  0  0  0  0
  2 17  1  0  0  0  0
  2 50  1  0  0  0  0
  3 19  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  1  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9975052

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAADAAAAAGgAACAAADxSggAICCAAABgCIAqDSCAAAAAAgAAAACAEAAEgAFBIAIQACUAAFgAAIIYOLyPCPgAAAAAAAAABAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]-2-oxo-ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(1<I>R</I>,4<I>a</I><I>S</I>,5<I>R</I>,6<I>R</I>,8<I>a</I><I>R</I>)-6-hydroxy-5-(hydroxymethyl)-5,8<I>a</I>-dimethyl-2-methylidene-3,4,4<I>a</I>,6,7,8-hexahydro-1<I>H</I>-naphthalen-1-yl]-2-oxoethyl]-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxoethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[(1R,4aS,5R,6R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-oxidanylidene-ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5,8a-dimethyl-2-methylene-5-methylol-decalin-1-yl]-2-keto-ethyl]-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28O5/c1-12-4-5-15-19(2,8-6-16(23)20(15,3)11-21)17(12)14(22)10-13-7-9-25-18(13)24/h7,15-17,21,23H,1,4-6,8-11H2,2-3H3/t15-,16+,17-,19+,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZHWNAKOQGIEEB-NDLGOLERSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
348.19367399

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28O5

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(C(C1CCC(=C)C2C(=O)CC3=CCOC3=O)(C)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C(=O)CC3=CCOC3=O)(C)CO)O

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.19367399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
11  1  5
10  19  5
6  14  5
7  26  6
8  18  6

$$$$
