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 54121  1  0  0  0  0
 55122  1  0  0  0  0
 56123  1  0  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
 58125  1  0  0  0  0
 58126  1  0  0  0  0
 59127  1  0  0  0  0
 59128  1  0  0  0  0
 60 63  1  0  0  0  0
 60129  1  0  0  0  0
 61132  1  0  0  0  0
 61133  1  0  0  0  0
 61134  1  0  0  0  0
 62135  1  0  0  0  0
 62136  1  0  0  0  0
 62137  1  0  0  0  0
 63 64  1  0  0  0  0
 63140  1  0  0  0  0
 64 66  1  0  0  0  0
 64143  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  1  0  0  0
 65144  1  0  0  0  0
 66145  1  0  0  0  0
 67147  1  0  0  0  0
 67148  1  0  0  0  0
 68 69  1  0  0  0  0
 69151  1  0  0  0  0
 69152  1  0  0  0  0
 69153  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21637588

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1800

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <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-(hydroxymethyl)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-(hydroxymethyl)-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-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)-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-methylol-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/C50H84O19/c1-23(2)11-10-15-50(9,69-44-41(62)37(58)34(55)27(20-51)64-44)25-12-17-49(8)33(25)26(54)19-31-47(6)16-14-32(46(4,5)30(47)13-18-48(31,49)7)67-45-42(39(60)35(56)28(21-52)65-45)68-43-40(61)38(59)36(57)29(66-43)22-63-24(3)53/h11,25-45,51-52,54-62H,10,12-22H2,1-9H3/t25-,26+,27+,28+,29+,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+,43-,44-,45-,47-,48+,49+,50-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LBEQBAUYSPUYAY-ZQQZZLNPSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
988.56068045

> <PUBCHEM_MOLECULAR_FORMULA>
C50H84O19

> <PUBCHEM_MOLECULAR_WEIGHT>
989.2

> <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)CO)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)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
304

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
988.56068045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
69

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
25

> <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>
29  1  5
55  10  6
56  11  5
63  15  6
64  16  5
66  17  6
38  2  5
46  2  5
20  35  5
21  36  6
22  70  6
23  37  5
24  71  5
25  72  6
27  75  6
39  3  5
47  3  6
53  58  5
54  59  6
48  6  6
60  6  5
65  67  5
49  7  5
51  8  5
52  9  6

$$$$
