16923
  -OEChem-04262423422D

 68 71  0     1  0  0  0  0  0999 V2000
    8.0319    2.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.8938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308    1.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2151    3.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.1294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.6822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5079    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180    2.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.5557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.3225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.5017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.8646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9427    2.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1498    2.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    1.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9532    1.2321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7330    2.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 55  1  0  0  0  0
 15  2  1  1  0  0  0
  2 56  1  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7 34  1  0  0  0  0
  7 68  1  0  0  0  0
  8 34  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 36  1  1  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  6  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16923

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
981

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAFgAAIAYPLzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(6<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidene-4-[2-oxidanylidene-2-[(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethoxy]butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]-4-keto-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16-,17-,19-,23+,24-,25-,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IMBXEJJVJRTNOW-XYMSELFBSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
474.22536804

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34O8

> <PUBCHEM_MOLECULAR_WEIGHT>
474.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.22536804

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  1  6
10  35  6
11  36  5
12  37  6
17  24  5
15  2  5
20  26  6
9  21  5

$$$$