70689349
  -OEChem-05082404582D

 62 64  0     1  0  0  0  0  0999 V2000
   11.7851    1.5036    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   11.6070    3.2265    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0319    2.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    1.9119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1934    2.4165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.6979    1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767    0.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.8428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.6572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.6641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.2265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -3.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.7712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.7575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.3311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.3407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -3.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -3.2241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    0.8122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2001    1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
 15  3  1  6  0  0  0
  3 53  1  0  0  0  0
 17  4  1  1  0  0  0
  4 54  1  0  0  0  0
  5 25  2  0  0  0  0
  6 30  1  0  0  0  0
  7 32  2  0  0  0  0
  9 62  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 33  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 34  1  1  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 35  1  6  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  6  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 31  2  0  0  0  0
 27 52  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
M  CHG  2   2   1   8  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70689349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
933

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PCIAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACCAAD1SggAICAAAAAxCIQqBSAIIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[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-ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[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-oxoethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;[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-oxoethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
sodium;[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-oxoethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[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]ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[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-ethyl] hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31O8P.Na/c1-12-8-14-15-5-7-22(26,18(25)11-30-31(27,28)29)21(15,3)10-17(24)19(14)20(2)6-4-13(23)9-16(12)20;/h4,6,9,12,14-15,17,19,24,26H,5,7-8,10-11H2,1-3H3,(H2,27,28,29);/q;+1/p-1/t12-,14-,15-,17-,19+,20-,21-,22-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZOPYUHXRRAPEQC-ZFOBEOMCSA-M

> <PUBCHEM_EXACT_MASS>
476.15759919

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30NaO8P

> <PUBCHEM_MOLECULAR_WEIGHT>
476.4

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

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.15759919

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  8  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  23  5
12  33  6
13  34  5
14  35  6
19  26  5
22  28  6
15  3  6
17  4  5

$$$$