9880
  -OEChem-04262411262D

 58 62  0     1  0  0  0  0  0999 V2000
    9.5272    1.0689    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    0.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4472   -2.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913    2.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952   -0.9311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9292   -0.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7791   -1.9726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1292    0.5897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0352    1.1036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9292    0.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6772   -2.5004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7708   -3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352   -0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1292   -0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    1.2905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8251    2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612   -0.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2593    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5792   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6612    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5712   -0.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6653   -0.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9292   -1.9627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7280    1.5961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9357    1.4189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -3.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1594   -3.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784   -3.5989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416   -1.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398   -1.4356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5183   -0.3458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9201   -1.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    2.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8290    2.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9295    2.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6192   -0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2392   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7952    1.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    0.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200   -0.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -0.4429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1045   -0.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    2.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4596    3.5787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    3.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -0.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -1.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 16  2  1  6  0  0  0
  2 28  1  0  0  0  0
  3 23  2  0  0  0  0
  4 26  2  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  1  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  1  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 22  1  1  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 32  1  6  0  0  0
 11 21  1  0  0  0  0
 11 33  1  1  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 34  1  1  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9880

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
903

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAEAAAAAAAAAAAAGAAAAYAAAAAwQIAABAAAAGCAAAAAGgIAAAAAD0aAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAkgIABIBAAQCAAAEgAAIgQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>S</I>,3<I>S</I>,5<I>R</I>,11<I>R</I>,12<I>S</I>,15<I>R</I>,16<I>S</I>)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.0<SUP>2,8</SUP>.0<SUP>3,5</SUP>.0<SUP>12,16</SUP>]octadeca-7,9-dienyl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-2,16-dimethyl-6-oxo-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2S,3S,5R,11R,12S,15R,16S)-9-chloranyl-15-ethanoyl-2,16-dimethyl-6-oxidanylidene-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-6-keto-2,16-dimethyl-15-pentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dienyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15+,16-,17-,18-,22-,23-,24-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UWFYSQMTEOIJJG-FDTZYFLXSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
416.1754371

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29ClO4

> <PUBCHEM_MOLECULAR_WEIGHT>
416.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C5CC5C34C)Cl)C)OC(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.1754371

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
10  32  6
11  33  5
12  34  5
16  2  6
6  20  5
7  30  6
8  31  5
9  22  5

$$$$