23694214
  -OEChem-04262422152D

 67 69  0     1  0  0  0  0  0999 V2000
   16.0408    1.9425    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0319    1.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879    0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2308    1.3561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2151    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.3391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.6609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.1609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.6609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393    0.6438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    0.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -1.1678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5951    1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5079    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.5062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.2538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.3391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.1370    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   -0.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.5464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9427    2.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1498    2.0178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1603    0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9532    0.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  2  1  6  0  0  0
  2 57  1  0  0  0  0
 17  3  1  1  0  0  0
  3 60  1  0  0  0  0
  4 26  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 29  2  0  0  0  0
  7 31  2  0  0  0  0
  8 34  1  0  0  0  0
  9 34  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  1  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 35  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  1  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  6  0  0  0
 14 19  1  0  0  0  0
 14 26  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 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  1  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 27  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 29  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 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  CHG  2   1   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23694214

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PCAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgAEBIAAQQCQAAFgAAIAQPLzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]-4-oxo-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;4-[2-[(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-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-4-oxidanylidene-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;4-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]-4-keto-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O8.Na/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30;/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30);/q;+1/p-1/t16-,17-,18-,22+,23-,24-,25-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HHZQLQREDATOBM-CODXZCKSSA-M

> <PUBCHEM_EXACT_MASS>
484.20731229

> <PUBCHEM_MOLECULAR_FORMULA>
C25H33NaO8

> <PUBCHEM_MOLECULAR_WEIGHT>
484.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)[O-])O)C)O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.20731229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  5
11  35  6
12  36  5
13  37  6
16  25  5
14  2  6
17  3  5

$$$$