131752527
  -OEChem-06252205242D

106111  0     1  0  0  0  0  0999 V2000
    9.0206   -2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    3.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6656   -1.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -4.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    4.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886   -5.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -4.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -2.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1326    0.1814    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9967    0.6847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2646    0.6780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9086    0.1814    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2608    1.6780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9207   -0.8602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1205   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0206   -1.3845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1249    2.1814    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3196    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8582   -1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    1.9791    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8333    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7329    1.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4927   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262   -0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8971    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7957   -0.8602    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.7832    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3582   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582   -2.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    2.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546   -2.8845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6640    3.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0198    3.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546   -3.8845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7055    4.0802    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7262    4.2826    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2886   -4.3845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4225   -2.8845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4225   -3.8845    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9793    4.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -2.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    5.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    1.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1928    2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207   -1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5110   -0.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9048   -1.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6038    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026    2.2681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581   -1.6934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606    2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    0.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   -0.1963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    2.0729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2213    1.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233    1.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2704    1.5851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2736    0.7556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -0.1904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -1.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692   -0.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3428   -0.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5097   -0.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5170    1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8899    1.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2771    1.1741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7993   -1.4802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3952    0.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9855    0.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8213   -2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -2.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8951   -1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8213   -1.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0482   -2.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   -2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6568    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546   -2.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2001   -1.0394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0763    4.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    4.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    2.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5106    4.6688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    3.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -4.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1756    5.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -1.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -1.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255    5.7572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8745    4.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    5.2822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0565    6.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    6.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7516   -5.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5565   -5.0045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535   -2.5745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 34  1  0  0  0  0
  2 20  1  0  0  0  0
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 10106  1  0  0  0  0
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 18 53  1  0  0  0  0
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 21 25  1  0  0  0  0
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 21 57  1  0  0  0  0
 22 29  1  0  0  0  0
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 23 25  1  0  0  0  0
 23 33  1  0  0  0  0
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 25 61  1  0  0  0  0
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 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 75  1  0  0  0  0
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 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
 33 35  1  0  0  0  0
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 34 37  1  0  0  0  0
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 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 36 38  1  0  0  0  0
 36 87  1  0  0  0  0
 37 40  1  0  0  0  0
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 38 39  1  0  0  0  0
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 39 43  1  0  0  0  0
 39 90  1  0  0  0  0
 40 42  1  0  0  0  0
 40 91  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 44 96  1  0  0  0  0
 44 97  1  0  0  0  0
 45 98  1  0  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 46103  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAEgAAAYAAAAA0YMEAAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgRFAIAAQAiUAAFwAAPEAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[17-[(E)-3-(3,3-dimethyloxiran-2-yl)-3-hydroxy-1-methyl-prop-1-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[17-[(E)-4-(3,3-dimethyl-2-oxiranyl)-4-hydroxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[17-[(<I>E</I>)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[[17-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-hydroxybut-2-en-2-yl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[17-[(E)-4-(3,3-dimethyloxiran-2-yl)-4-oxidanyl-but-2-en-2-yl]-4,4,8,10,14-pentamethyl-3,12-bis(oxidanyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[17-[(E)-3-(3,3-dimethyloxiran-2-yl)-3-hydroxy-1-methyl-prop-1-enyl]-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C36H60O10/c1-17(13-20(39)30-33(4,5)46-30)18-9-12-35(7)25(18)19(38)14-23-34(6)11-10-24(40)32(2,3)29(34)21(15-36(23,35)8)44-31-28(43)27(42)26(41)22(16-37)45-31/h13,18-31,37-43H,9-12,14-16H2,1-8H3/b17-13+

> <PUBCHEM_IUPAC_INCHIKEY>
OUICDHFBMJCDTL-GHRIWEEISA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
652.41864811

> <PUBCHEM_MOLECULAR_FORMULA>
C36H60O10

> <PUBCHEM_MOLECULAR_WEIGHT>
652.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(C1C(O1)(C)C)O)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C(C1C(O1)(C)C)O)/C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C

> <PUBCHEM_CACTVS_TPSA>
173

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
652.41864811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
17

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
19  1  3
34  1  3
11  26  3
12  18  3
13  27  3
14  28  3
15  23  3
16  22  3
20  2  3
23  33  3
29  3  3
39  43  3
41  44  3
37  6  3
38  7  3
40  8  3
42  9  3

$$$$
