70355276
  -OEChem-04242420442D

 72 76  0     1  0  0  0  0  0999 V2000
   10.6257    1.2403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1789    5.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    0.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6902    1.8590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3581    2.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3366    2.3970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    0.3248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9794    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.4465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0441    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3914    0.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    3.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116   -0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7089    4.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7281    4.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1003    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8373    3.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4465    4.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082    4.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6752    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -3.6752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -4.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -3.6752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -2.6752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9208    3.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1669    2.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7485    0.0431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7481    0.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058    0.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7586    2.4715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    1.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.9080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    2.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8245    1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    0.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317    4.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761    3.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7222   -0.2347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -0.6314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9009    0.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9387    4.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809    4.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8573    2.3429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6207    2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184    0.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2135    3.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3872    3.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2516    5.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.2828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.4852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  6  0  0  0
  1 58  1  0  0  0  0
  2 26  2  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  4 30  2  0  0  0  0
  5 31  1  0  0  0  0
  5 35  1  0  0  0  0
 32  6  1  6  0  0  0
  6 69  1  0  0  0  0
 33  7  1  1  0  0  0
  7 70  1  0  0  0  0
 34  8  1  6  0  0  0
  8 71  1  0  0  0  0
  9 36  1  0  0  0  0
  9 72  1  0  0  0  0
 10 36  2  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 22  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 38  1  1  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 39  1  6  0  0  0
 15 20  1  0  0  0  0
 15 26  1  1  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 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 46  1  1  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  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
 31 32  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  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
 34 35  1  0  0  0  0
 34 67  1  0  0  0  0
 35 36  1  1  0  0  0
 35 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70355276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
947

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIEAAAAAAGDAAAAAGgAACAAADxSwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgREBYAAQQiQAAFoAAPAQPK7PzPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethoxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxy-6-[2-[(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R)-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-13-methyl-11-oxidanyl-3-oxidanylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethoxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-[(8S,9S,10R,11R,13S,14S,17S)-11-hydroxy-3-keto-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethoxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H36O10/c1-26-9-17(28)19-13-5-3-12(27)8-11(13)2-4-14(19)15(26)6-7-16(26)18(29)10-35-25-22(32)20(30)21(31)23(36-25)24(33)34/h8,13-17,19-23,25,28,30-32H,2-7,9-10H2,1H3,(H,33,34)/t13-,14-,15-,16+,17+,19+,20-,21-,22+,23-,25?,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HGQBJJOLCLRWOT-RQLGLFRBSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
508.23084734

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36O10

> <PUBCHEM_MOLECULAR_WEIGHT>
508.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3C(C1CCC2C(=O)COC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=CC(=O)CCC35)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[C@H]([C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
508.23084734

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
18  1  6
11  22  5
12  37  6
13  38  5
14  39  6
15  26  5
19  46  5
31  3  3
35  36  5
32  6  6
33  7  5
34  8  6

$$$$