10119
  -OEChem-05092413562D

 68 72  0     1  0  0  0  0  0999 V2000
    7.9288   -2.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.9077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586   -2.7364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1177    3.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -1.5043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -2.0043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1968   -1.5043    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.9288   -0.5043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -2.0112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -3.0528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -0.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -0.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -1.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.0043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1808   -3.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.0600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1857    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9586   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7337   -1.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -3.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.0783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875   -0.1034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -2.9303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -1.5566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.1157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -4.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -4.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.3912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.3898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.0764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -2.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112    1.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5783    0.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -2.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5786   -1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9586   -1.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  1 61  1  0  0  0  0
 18  2  1  1  0  0  0
  2 29  1  0  0  0  0
 25  3  1  1  0  0  0
  3 64  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  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 20  1  0  0  0  0
 11 23  1  1  0  0  0
 12 19  1  0  0  0  0
 12 22  1  0  0  0  0
 12 35  1  1  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  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 19  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 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 30  2  0  0  0  0
 27 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 30 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
878

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYMEAAAAAAGDAAAAAGgAACAAAD1SggAICCAAABgCIAiDSCAAACAAgIAAICAAAAEgIFAIAIQACUAAFwAAIoYPAwPAPgAAAAAAAAADAAAYAADAAAYQADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(3<I>S</I>,5<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,16<I>S</I>,17<I>R</I>)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(3S,5R,10S,13R,14S,16S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(3S,5R,10S,13R,14S,16S,17R)-3,14-dihydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19?,20?,21+,23+,24+,25-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VOZHMAYHYHEWBW-JNUCAMJOSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
444.25118886

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36O6

> <PUBCHEM_MOLECULAR_WEIGHT>
444.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H]1C[C@@]2(C3CC[C@@H]4C[C@H](CC[C@@]4(C3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.25118886

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
7  1  5
10  21  5
11  23  5
12  35  5
15  26  5
18  2  5
26  27  8
26  28  8
27  30  8
25  3  5
30  31  8
4  28  8
4  31  8
8  17  3
9  13  3

$$$$