73603318
  -OEChem-10112120582D

 62 65  0     1  0  0  0  0  0999 V2000
    7.4147   -1.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1847   -0.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5736   -3.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    3.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5193   -0.1664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6508    0.3293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7433   -0.1821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7405   -1.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5405   -1.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4948    1.0150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6451   -1.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4968    1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709    1.9841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8078   -1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4483    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    0.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7383    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3155   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154   -2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7264    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4312   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3054   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    3.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    0.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7480   -2.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0716   -0.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9432    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2502   -2.2179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -2.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4173    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    0.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    0.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    2.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9870    0.9690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    1.3418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.4290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573   -0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7758   -2.3432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102   -3.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551   -2.9537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7812   -2.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -3.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   -2.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9500    1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044   -3.7208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3858    3.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5178    3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    2.7114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  1 27  1  0  0  0  0
 12  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 19  2  0  0  0  0
  4 23  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  6  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  1  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 15 39  1  6  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 22  1  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
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73603318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
856

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAAAAAADxSggAICCAAABACIAoDSCAAAAAAgAAAAAAEAAEgAABYAAQACAAAF4AAAAIGKzPDPgAAAAAAAAADAAAYAADAAAQAABAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,4S,9R,10S,13S,16R)-16-acetoxy-5,5,9-trimethyl-14-methylene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2R,4S,9R,10S,13S,16R)-16-acetyloxy-5,5,9-trimethyl-14-methylene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,4<I>S</I>,9<I>R</I>,10<I>S</I>,13<I>S</I>,16<I>R</I>)-16-acetyloxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-2-tetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecanyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,4S,9R,10S,13S,16R)-16-acetyloxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,4S,9R,10S,13S,16R)-16-acetyloxy-5,5,9-trimethyl-14-methylidene-6,15-bis(oxidanylidene)-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2R,4S,9R,10S,13S,16R)-16-acetoxy-6,15-diketo-5,5,9-trimethyl-14-methylene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O6/c1-12-15-7-8-16-23(6)10-9-18(27)22(4,5)17(23)11-19(29-13(2)25)24(16,20(12)28)21(15)30-14(3)26/h15-17,19,21H,1,7-11H2,2-6H3/t15-,16-,17+,19+,21+,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SSZYTFVVHZMNKM-HQYKWGRBSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
416.21988874

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O6

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2C(C(=O)CCC2(C3C14C(C(CC3)C(=C)C4=O)OC(=O)C)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1C[C@H]2[C@@](CCC(=O)C2(C)C)([C@H]3[C@]14[C@@H]([C@@H](CC3)C(=C)C4=O)OC(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.21988874

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
10  32  5
15  39  6
12  2  6
7  19  5
8  31  5
9  20  6

$$$$
