157676
  -OEChem-06252205512D

 76 80  0     1  0  0  0  0  0999 V2000
    7.9288   -2.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -3.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100    2.6633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1847   -4.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.3525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.3525    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8750   -0.0478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.3525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -1.8594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0628    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -1.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.9027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2787   -2.9010    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9288    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -2.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.8532    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3433   -3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -0.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -1.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037   -2.9082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2352    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4480    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4497    3.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    4.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6912    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148    0.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9329   -0.9275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -1.9665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -1.2673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9195   -0.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    0.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    1.2675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -0.8286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -0.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6193   -3.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6566    1.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9460   -3.9267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7443   -3.9236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -0.8642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.2394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -2.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -2.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -3.5282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278    1.8027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6459    1.4060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    0.6241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5758    1.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0647    2.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    1.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317   -4.2068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0662    3.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5796    3.7668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3992    4.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0024    5.0111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2205    4.6144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0565    4.5614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    4.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    3.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 58  1  0  0  0  0
 18  2  1  1  0  0  0
  2 65  1  0  0  0  0
 19  3  1  1  0  0  0
  3 66  1  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
 27  5  1  1  0  0  0
  5 69  1  0  0  0  0
  6 26  2  0  0  0  0
 28  7  1  1  0  0  0
  7 70  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  1  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 35  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 36  1  6  0  0  0
 12 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 25  1  1  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  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
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  1  0  0  0  0
 22 50  1  0  0  0  0
 23 30  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 57  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 32  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
930

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCIAqBSAAIAAAAgAAAACAFAAEgBFBIAAQACUAAFwAALEQPK7PzPgAAAAAAAAADCAAYQADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,5S,9R,10R,13R,17R)-17-[(1R)-1-(5,5-dimethyltetrahydrofuran-2-yl)-1-hydroxy-ethyl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,5S,9R,10R,13R,17R)-17-[(1R)-1-(5,5-dimethyl-2-oxolanyl)-1-hydroxyethyl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,5<I>S</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,17<I>R</I>)-17-[(1<I>R</I>)-1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
(2S,3R,5S,9R,10R,13R,17R)-17-[(1R)-1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,5S,9R,10R,13R,17R)-17-[(1R)-1-(5,5-dimethyloxolan-2-yl)-1-oxidanyl-ethyl]-10,13-dimethyl-2,3,5,14-tetrakis(oxidanyl)-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,5S,9R,10R,13R,17R)-17-[(1R)-1-(5,5-dimethyltetrahydrofuran-2-yl)-1-hydroxy-ethyl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H42O7/c1-22(2)9-8-21(34-22)25(5,31)19-7-11-26(32)16-12-20(30)27(33)14-18(29)17(28)13-24(27,4)15(16)6-10-23(19,26)3/h12,15,17-19,21,28-29,31-33H,6-11,13-14H2,1-5H3/t15-,17-,18+,19+,21?,23+,24+,25+,26?,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UVQAWEDRKUWQCJ-BORUEOTKSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
478.29305367

> <PUBCHEM_MOLECULAR_FORMULA>
C27H42O7

> <PUBCHEM_MOLECULAR_WEIGHT>
478.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5(C4(CC(C(C5)O)O)C)O)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C1(CC[C@H]2[C@](C)(C5CCC(O5)(C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.29305367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
10  35  5
11  36  6
12  25  5
18  2  5
23  51  3
19  3  5
27  5  5
28  7  5
8  20  5

$$$$
