5281887
  -OEChem-05302104262D

 64 68  0     1  0  0  0  0  0999 V2000
    6.8671   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8498    4.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    0.1584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3611    1.1090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0290    1.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0075    1.6470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6503   -0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6902    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3798    3.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7712    2.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1174    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5082    2.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1791    3.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -2.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0131    1.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5918    2.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -0.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8378    1.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4190   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1767   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4296    1.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    1.2316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.4095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    0.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    0.9885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3026    3.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1470    2.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.9847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1751   -1.3814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718   -0.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6096    4.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.9438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9524    1.5704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9225    4.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1133    2.8247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -3.1152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.7352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4560    4.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
 23  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
 26  3  1  6  0  0  0
  3 60  1  0  0  0  0
 28  4  1  1  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
 31  6  1  6  0  0  0
  6 63  1  0  0  0  0
  7 32  1  0  0  0  0
  7 64  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  6  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  1  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  6  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  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 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
716

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEAAAAAAGDBAAAAGgAACAAADxSwmAMyDoAABgCIAiDSCAICAAAgIAAIiAFGCIgZNjaCERaicAAl4BEPmAfK7PxPoAABAAAQAADAAAYAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-2-oxanecarboxylic acid

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

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MTKNDAQYHASLID-QXYWQCSFSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
448.20971797

> <PUBCHEM_MOLECULAR_FORMULA>
C24H32O8

> <PUBCHEM_MOLECULAR_WEIGHT>
448.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2OC4C(C(C(C(O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.20971797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
23  1  5
10  33  6
11  34  5
13  36  6
20  22  8
20  24  8
22  25  8
24  27  8
25  29  8
27  29  8
26  3  6
30  32  5
28  4  5
31  6  6
9  19  5

$$$$
