54675199
  -OEChem-04252410482D

 80 84  0     1  0  0  0  0  0999 V2000
    7.3711    2.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7692    0.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147   -0.7463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441   -2.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2372   -0.2738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3711   -0.7738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2372    0.7262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1311    1.2608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0372    0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1311   -0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -0.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3872   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1060    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5871   -1.8223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9809    1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372    2.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -1.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9809    2.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0139   -1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5271    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5903   -2.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 27  1  0  0  0  0
  2 37  1  0  0  0  0
  3 27  2  0  0  0  0
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  9 39  1  1  0  0  0
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 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 48  1  6  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
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 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
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 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 29 33  2  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 37 78  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
M  ISO  6  72   2  73   2  74   2  75   2  76   2  77   2
M  END
> <PUBCHEM_COMPOUND_CID>
54675199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1210

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMECAAAAAADAAAAAHgAAAAAADwSBgAICCAAABACYBqDSCAAgAAAgAAAACAEAAEgAgBIAAAAAAAAEgAAIAYuIzvCvgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-cyano-2,2,6<I>a</I>,6<I>b</I>,12<I>a</I>-pentamethyl-10,14-dioxo-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8<I>a</I>,14<I>a</I>,14<I>b</I>-decahydropicene-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-dioxo-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,12a-pentamethyl-10,14-bis(oxidanylidene)-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-10,14-diketo-2,2,6a,6b,12a-pentamethyl-9,9-bis(trideuteriomethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1/i3D3,4D3

> <PUBCHEM_IUPAC_INCHIKEY>
WPTTVJLTNAWYAO-HVVVYGSOSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
511.35686933

> <PUBCHEM_MOLECULAR_FORMULA>
C32H43NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
511.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(C2C1)C(=O)C=C4C3(CCC5C4(C=C(C(=O)C5(C)C)C#N)C)C)C)C(=O)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])C1([C@@H]2CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)C)[C@]2(C=C(C1=O)C#N)C)C)C([2H])([2H])[2H]

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
511.35686933

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  27  5
14  28  5
17  48  6
6  21  6
7  24  5
8  38  5
9  39  5

$$$$