250948
  -OEChem-04232419502D

 61 64  0     1  0  0  0  0  0999 V2000
    8.0319    1.8387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1931    3.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.5824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931   -0.4176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.9176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.4176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.8871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -0.9245    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393   -0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576    2.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2415    2.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4996    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.5573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -2.2629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343    0.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.1358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -0.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329    0.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.4893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -4.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1236    2.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0395    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    3.0269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 28  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  2  0  0  0  0
  4 28  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  6  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  1  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 24  2  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  2  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  2  0  0  0  0
 18 22  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 26  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 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 29  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
250948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAGCAAAAAGgAAAAAAD0SAgAACCAAABACIAqDSCAIAAAAgAAAACAFAAEgIBBIAIQQCAAAEgAAIoQOIyPCPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-6,10,13-trimethyl-16-methylidene-3-oxidanylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-6,10,13-trimethyl-16-methylene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UDKABVSQKJNZBH-DWNQPYOZSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
396.23005950

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32O4

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)OC(=O)C)C)C4(C1=CC(=O)CC4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.23005950

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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  1  6
11  20  5
5  15  5
6  30  6
7  31  5
8  32  6

$$$$