23672582
  -OEChem-05102408022D

 73 76  0     1  0  0  0  0  0999 V2000
   11.1682    4.0731    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8754    5.6542    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.0182   -2.7900    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319   -1.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -2.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622   -2.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8566   -0.0838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    1.3192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0654    5.0678    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1629    4.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    3.9703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -2.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -3.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -4.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -3.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -2.2513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5271   -2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -3.0560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -2.5560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7510   -4.0628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5431   -5.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493   -1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -5.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -5.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7538    0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5638    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4610    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4766    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2710    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2867    1.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1839    2.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -4.4012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -4.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -4.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -4.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -3.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -5.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -4.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -6.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -6.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -3.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -3.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9229   -2.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005   -2.9130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -2.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320   -3.3281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476   -0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -2.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950   -1.4360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -6.2742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7757   -0.1125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502   -0.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -3.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8950    2.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5404    0.4723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8526    1.4222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6861    3.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 39  1  0  0  0  0
 16  3  1  6  0  0  0
 17  4  1  6  0  0  0
  4 63  1  0  0  0  0
 21  5  1  1  0  0  0
  5 65  1  0  0  0  0
  6 27  2  0  0  0  0
  7 32  1  0  0  0  0
  7 35  1  0  0  0  0
  8 34  2  0  0  0  0
  9 35  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 24  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 42  1  6  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 43  1  1  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 28  1  6  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 29  1  1  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 33  2  0  0  0  0
 30 64  1  0  0  0  0
 31 34  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 70  1  0  0  0  0
 38 40  2  0  0  0  0
 38 71  1  0  0  0  0
 39 41  2  0  0  0  0
 40 41  1  0  0  0  0
 40 72  1  0  0  0  0
 41 73  1  0  0  0  0
M  CHG  2   2   1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23672582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1290

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PSBAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDBAAAAGwQACAAAD1Sg2AIyCYAABgKIAqDSCHJCAEAkAAAIiBlACMgINjKANRyCcQAlwAEIqYfIzPDPgAAAgAAAAADAAAcAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]carbonylbenzenesulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-oxomethyl]benzenesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
sodium;3-[2-[(8<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonate

> <PUBCHEM_IUPAC_NAME>
sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]carbonylbenzenesulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]carbonylbesylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16-,21+,22+,23+,26+,27+,28+,29+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RPBJOYICBFNIMN-RDWMNNCQSA-M

> <PUBCHEM_EXACT_MASS>
598.16487621

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32FNaO9S

> <PUBCHEM_MOLECULAR_WEIGHT>
598.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)[O-])O)C)O)F)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.16487621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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  10  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  24  5
14  42  6
15  43  5
20  28  6
22  29  5
16  3  6
36  37  8
36  38  8
37  39  8
38  40  8
39  41  8
17  4  6
40  41  8
21  5  5

$$$$