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 40 99  1  0  0  0  0
 40100  1  0  0  0  0
 40101  1  0  0  0  0
 41 43  1  0  0  0  0
 41102  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 46 48  1  0  0  0  0
 46112  1  0  0  0  0
 46113  1  0  0  0  0
 47114  1  0  0  0  0
 47115  1  0  0  0  0
 47116  1  0  0  0  0
 48 53  1  0  0  0  0
 48117  1  0  0  0  0
 48118  1  0  0  0  0
 49 51  1  0  0  0  0
 49119  1  0  0  0  0
 50 52  1  0  0  0  0
 50120  1  0  0  0  0
 51 54  1  0  0  0  0
 51121  1  0  0  0  0
 52 55  1  0  0  0  0
 52122  1  0  0  0  0
 53 60  2  0  0  0  0
 53123  1  0  0  0  0
 54 58  1  0  0  0  0
 54124  1  0  0  0  0
 55 59  1  0  0  0  0
 55125  1  0  0  0  0
 56 58  1  0  0  0  0
 56 61  1  1  0  0  0
 56126  1  0  0  0  0
 57 59  1  0  0  0  0
 57 62  1  6  0  0  0
 57127  1  0  0  0  0
 58128  1  0  0  0  0
 59129  1  0  0  0  0
 60 64  1  0  0  0  0
 60 65  1  0  0  0  0
 61131  1  0  0  0  0
 61132  1  0  0  0  0
 62133  1  0  0  0  0
 62134  1  0  0  0  0
 63 66  1  0  0  0  0
 63135  1  0  0  0  0
 64138  1  0  0  0  0
 64139  1  0  0  0  0
 64140  1  0  0  0  0
 65141  1  0  0  0  0
 65142  1  0  0  0  0
 65143  1  0  0  0  0
 66 67  1  0  0  0  0
 66146  1  0  0  0  0
 67 69  1  0  0  0  0
 67149  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  6  0  0  0
 68150  1  0  0  0  0
 69151  1  0  0  0  0
 70152  1  0  0  0  0
 70153  1  0  0  0  0
 71 72  1  0  0  0  0
 71154  1  0  0  0  0
 72 73  1  0  0  0  0
 72157  1  0  0  0  0
 73 75  1  0  0  0  0
 73159  1  0  0  0  0
 74 75  1  0  0  0  0
 74160  1  0  0  0  0
 74161  1  0  0  0  0
 75162  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163192085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1950

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNEiAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCAAiBCAAAAAAAgAAAACAAAAAgREAIAAQAiQAAFgAAPAAPA4PwPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-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-17-yl]-1,5-dimethyl-hex-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[[(2R,3R,4S,5S,6R)-3-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-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-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>S</I>)-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>)-3-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-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-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-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-17-yl]-6-methyl-hept-5-en-2-yl]oxy-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-2-[(1S)-1-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-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-17-yl]-1,5-dimethyl-hex-4-enoxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-46-42(67)38(63)35(60)27(19-54)69-46)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)72-47-43(39(64)36(61)28(20-55)70-47)74-48-44(40(65)37(62)29(21-56)71-48)73-45-41(66)34(59)26(58)22-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,50-,51+,52+,53-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZXPNUZXGLAHYEE-USYOXQFSSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
1078.59237449

> <PUBCHEM_MOLECULAR_FORMULA>
C53H90O22

> <PUBCHEM_MOLECULAR_WEIGHT>
1079.3

> <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)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)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)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
357

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1078.59237449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
29

> <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>
32  1  6
58  10  6
59  11  5
66  15  5
71  15  5
67  16  6
69  17  5
41  2  6
49  2  5
72  20  6
73  21  5
75  22  6
23  38  6
24  39  5
25  76  5
26  40  6
27  77  6
28  78  5
42  3  6
50  3  6
30  81  5
56  61  5
57  62  6
51  6  6
63  6  6
68  70  6
52  7  5
54  8  5
55  9  6

$$$$
