23680530
  -OEChem-05112406412D

 68 70  0     1  0  0  0  0  0999 V2000
   16.0408    2.4280    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    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  5  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
 14  2  1  6  0  0  0
  2 56  1  0  0  0  0
 16  3  1  1  0  0  0
  3 57  1  0  0  0  0
  4 24  2  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6 31  2  0  0  0  0
  7 32  2  0  0  0  0
  8 35  1  0  0  0  0
  9 35  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 22  1  1  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  6  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  1  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 38  1  6  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 23  1  0  0  0  0
 18 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  6  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 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 55  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 31  1  0  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23680530

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
988

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PCAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAEBIAAQQCQAAFgAAIAYPLzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;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-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;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-oxobutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;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-oxobutanoate

> <PUBCHEM_IUPAC_NAME>
sodium;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-oxobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;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]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;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-butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34O8.Na/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);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
FQISKWAFAHGMGT-SGJOWKDISA-M

> <PUBCHEM_EXACT_MASS>
496.20731229

> <PUBCHEM_MOLECULAR_FORMULA>
C26H33NaO8

> <PUBCHEM_MOLECULAR_WEIGHT>
496.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)[O-])O.[Na+]

> <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.[Na+]

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.20731229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_NONSTANDARDBOND>
1  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
11  36  6
12  37  5
13  38  6
18  25  5
14  2  6
21  27  6
16  3  5

$$$$