173058
 OpenBabel05082101102D

 55 57  0  0  1  0  0  0  0  0999 V2000
    2.4900   -2.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999   -3.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.1223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8738   -0.8777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7398    0.6223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9798   -1.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9798    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738   -0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398   -1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    0.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058    0.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6058   -0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899   -2.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5158    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5239    1.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3918    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2559    1.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -1.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4726    1.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    1.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -1.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   -1.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -1.8526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    0.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    0.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4938    1.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    1.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    1.1223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057    2.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1146    1.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9565   -2.5887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060   -2.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231   -1.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    2.6675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2208    2.6645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9299    2.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0157    3.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3980    3.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7757    3.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9438    1.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7916    1.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5680    2.1998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -2.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962   -3.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -3.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  6  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  6  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  6  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  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
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
173058

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
556

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACAAAAAGgAAAAAADwCAgAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgIABIAAQAAAAAEgAAIgAOIyPCPgAAAAAAAAAAAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,4<I>a</I><I>R</I>,4<I>b</I><I>R</I>,10<I>a</I><I>R</I>)-1,4<I>a</I>-dimethyl-7-propan-2-yl-2,3,4,4<I>b</I>,5,6,10,10<I>a</I>-octahydrophenanthrene-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4aR,4bR,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H32O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18+,20+,21+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
OVXRPXGVKBHGQO-UYWIDEMCSA-N

>  <PUBCHEM_XLOGP3_AA>
5.1

>  <PUBCHEM_EXACT_MASS>
316.24023

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H32O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
316.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC2=CCC3C(C2CC1)(CCCC3(C)C(=O)OC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OC)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.24023

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
3  12  5
4  24  6
5  25  6
6  15  5

$$$$
