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 31 36  1  0  0  0  0
 31 84  1  0  0  0  0
 31 85  1  0  0  0  0
 32 38  1  0  0  0  0
 32 44  1  0  0  0  0
 32 86  1  6  0  0  0
 33 34  1  0  0  0  0
 33 87  1  0  0  0  0
 33 88  1  0  0  0  0
 34 89  1  0  0  0  0
 35 38  1  0  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 43  1  0  0  0  0
 37 46  1  0  0  0  0
 37 47  1  0  0  0  0
 38 94  1  0  0  0  0
 38 95  1  0  0  0  0
 39 45  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 98  1  0  0  0  0
 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 41101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 42106  1  0  0  0  0
 43 45  1  0  0  0  0
 43107  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 46110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 47115  1  0  0  0  0
 48 50  1  0  0  0  0
 48117  1  0  0  0  0
 48118  1  0  0  0  0
 49119  1  0  0  0  0
 49120  1  0  0  0  0
 49121  1  0  0  0  0
 50 55  1  0  0  0  0
 50122  1  0  0  0  0
 50123  1  0  0  0  0
 51 53  1  0  0  0  0
 51124  1  0  0  0  0
 52 54  1  0  0  0  0
 52125  1  0  0  0  0
 53 56  1  0  0  0  0
 53126  1  0  0  0  0
 54 57  1  0  0  0  0
 54127  1  0  0  0  0
 55 62  2  0  0  0  0
 55128  1  0  0  0  0
 56 60  1  0  0  0  0
 56129  1  0  0  0  0
 57 61  1  0  0  0  0
 57130  1  0  0  0  0
 58 60  1  0  0  0  0
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 59132  1  0  0  0  0
 60133  1  0  0  0  0
 61134  1  0  0  0  0
 62 66  1  0  0  0  0
 62 67  1  0  0  0  0
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 66143  1  0  0  0  0
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 68 69  1  0  0  0  0
 68151  1  0  0  0  0
 69 71  1  0  0  0  0
 69153  1  0  0  0  0
 70 71  1  0  0  0  0
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 70154  1  0  0  0  0
 71155  1  0  0  0  0
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 75163  1  0  0  0  0
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 77165  1  0  0  0  0
 78167  1  0  0  0  0
 78168  1  0  0  0  0
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 80172  1  0  0  0  0
 80173  1  0  0  0  0
 80174  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101679657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNEiAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(2R,3S,4S,5R,6S)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]hept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>R</I>,10<I>R</I>,12<I>R</I>,13<I>R</I>,14<I>R</I>,17<I>S</I>)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2<I>S</I>)-6-methyl-2-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methyl-hept-5-en-2-yl]-4,4,8,10,14-pentamethyl-12-oxidanyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(1S)-1,5-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-hex-4-enyl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C56H94O24/c1-24(2)11-10-15-56(9,80-50-46(71)42(67)39(64)31(77-50)23-73-48-44(69)40(65)36(61)28(20-57)74-48)26-12-17-55(8)35(26)27(60)19-33-53(6)16-14-34(52(4,5)32(53)13-18-54(33,55)7)78-51-47(43(68)37(62)29(21-58)75-51)79-49-45(70)41(66)38(63)30(76-49)22-72-25(3)59/h11,26-51,57-58,60-71H,10,12-23H2,1-9H3/t26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36+,37+,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50-,51-,53-,54+,55+,56-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNHCPECPLQRJNL-GWNBYJSOSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
1150.61350386

> <PUBCHEM_MOLECULAR_FORMULA>
C56H94O24

> <PUBCHEM_MOLECULAR_WEIGHT>
1151.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
383

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1150.61350386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
80

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
30

> <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>
34  1  5
60  10  6
61  11  5
72  12  6
68  15  6
69  16  5
71  18  6
43  2  5
51  2  5
74  20  5
75  21  6
77  22  5
25  40  5
26  41  6
27  81  6
28  42  5
29  82  5
44  3  5
52  3  6
30  83  6
32  86  6
58  63  5
59  64  6
53  6  6
65  6  5
54  7  5
70  73  5
76  78  6
56  8  5
57  9  6

$$$$
