274159
  -OEChem-04182423122D

 61 65  0     1  0  0  0  0  0999 V2000
    7.9288   -2.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1885    2.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9491    3.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0628   -1.5254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.0254    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2868   -1.5323    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2787   -2.5739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750    0.2793    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0789   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.5811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1857    1.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5993    2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1390    2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -1.8313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811   -3.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    0.3755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -3.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993    0.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -0.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.2680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -2.3354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1393    2.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1378    1.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6383    1.1719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 57  1  0  0  0  0
  2 23  1  0  0  0  0
  2 61  1  0  0  0  0
  3 25  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 27  1  0  0  0  0
 26 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
274159

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYIAAAAwYMAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAAAAAgAAAACAAAAEgAFAIAIQACUAAEgAAIIQOA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2<I>H</I>-furan-5-one

> <PUBCHEM_IUPAC_NAME>
3-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XZTUSOXSLKTKJQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
374.24570956

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O4

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.24570956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
5  1  3
10  16  3
13  24  3
23  2  3
6  14  3
7  11  3
8  19  3
9  21  3

$$$$