168006010
  -OEChem-04292400412D

 91 95  0     1  0  0  0  0  0999 V2000
    3.7320   -2.5933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6571    0.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8027   -1.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5347   -1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -1.0410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931   -0.5410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4831   -1.0478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1251   -0.5410    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4750   -2.0894    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2752   -2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -2.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191    0.9937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3931    0.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -0.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191   -1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251    0.4799    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9019   -1.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -2.0966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2591    0.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4672   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9940    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9251    2.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8689    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7950   -0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4151    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4152    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5270   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3891    0.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9300   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -2.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932   -2.6629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8843   -1.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7781   -3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    1.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1810    1.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7825    0.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9644   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1663   -0.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145   -1.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4127   -1.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -2.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3004   -2.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3768   -1.4085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1342   -1.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -0.4557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -2.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    1.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108   -0.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708   -0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967   -1.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -1.6927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794   -2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498   -1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    2.6571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3857    1.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    0.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798    1.1212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048   -3.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5811   -3.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -3.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550   -4.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5787   -3.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4798    1.9940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780    2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9556    3.2033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7189    4.0476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746    3.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9485    3.8117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0990    4.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8818    3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -2.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -3.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7033   -0.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9237    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0750    1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 36  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 33  2  0  0  0  0
  4 36  2  0  0  0  0
  5 37  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  2  0  0  0  0
 14 22  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 15 46  1  0  0  0  0
 16 23  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 25  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 19 33  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 25  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 29  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 32  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168006010

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1100

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAAAAAADxSggAICCAAABACIAiDSCAAAAAAgAAAACAEAAAgAABIAAQACAAAEgAAIAAOIyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetyl 10-acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid acetyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetyl 10-acetyloxy-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
acetyl 10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoyl 10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-acetoxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid acetyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C34H52O5/c1-21(35)38-27-13-14-31(7)25(30(27,5)6)12-15-33(9)26(31)11-10-23-24-20-29(3,4)16-18-34(24,19-17-32(23,33)8)28(37)39-22(2)36/h10,24-27H,11-20H2,1-9H3

> <PUBCHEM_IUPAC_INCHIKEY>
ABUHPHDFZWIMHE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
540.38147475

> <PUBCHEM_MOLECULAR_FORMULA>
C34H52O5

> <PUBCHEM_MOLECULAR_WEIGHT>
540.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC(=O)C)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)OC(=O)C)C)C)C

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.38147475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
22  1  3
10  12  3
15  27  3
19  33  3
6  20  3
7  16  3
8  24  3
9  26  3

$$$$
