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 24176  1  0  0  0  0
 82 25  1  6  0  0  0
 25180  1  0  0  0  0
 84 26  1  1  0  0  0
 26181  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 41  1  6  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 28 86  1  1  0  0  0
 29 31  1  0  0  0  0
 29 38  1  0  0  0  0
 29 44  1  6  0  0  0
 30 35  1  0  0  0  0
 30 39  1  0  0  0  0
 30 47  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 87  1  1  0  0  0
 32 34  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 42  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 36  1  0  0  0  0
 35 45  2  0  0  0  0
 36 40  1  0  0  0  0
 36 48  1  0  0  0  0
 36 92  1  6  0  0  0
 37 45  1  0  0  0  0
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 38 46  1  0  0  0  0
 38 95  1  0  0  0  0
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 40 49  1  0  0  0  0
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 41100  1  0  0  0  0
 41101  1  0  0  0  0
 42 46  1  0  0  0  0
 42102  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
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 47113  1  0  0  0  0
 48 50  1  0  0  0  0
 48114  1  0  0  0  0
 48115  1  0  0  0  0
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 51118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 52121  1  0  0  0  0
 52122  1  0  0  0  0
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 53124  1  0  0  0  0
 53125  1  0  0  0  0
 55126  1  0  0  0  0
 55127  1  0  0  0  0
 55128  1  0  0  0  0
 56129  1  0  0  0  0
 56130  1  0  0  0  0
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 57132  1  0  0  0  0
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 60 62  1  0  0  0  0
 60135  1  0  0  0  0
 61 62  1  0  0  0  0
 61136  1  0  0  0  0
 61137  1  0  0  0  0
 62138  1  0  0  0  0
 63 64  1  0  0  0  0
 63139  1  0  0  0  0
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 66142  1  0  0  0  0
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 67143  1  0  0  0  0
 68 70  1  0  0  0  0
 68147  1  0  0  0  0
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 70151  1  0  0  0  0
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 72154  1  0  0  0  0
 73156  1  0  0  0  0
 73157  1  0  0  0  0
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 76163  1  0  0  0  0
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 77164  1  0  0  0  0
 78165  1  0  0  0  0
 79167  1  0  0  0  0
 79168  1  0  0  0  0
 80 81  1  0  0  0  0
 80170  1  0  0  0  0
 81 82  1  0  0  0  0
 81172  1  0  0  0  0
 82 84  1  0  0  0  0
 82173  1  0  0  0  0
 83 84  1  0  0  0  0
 83 85  1  6  0  0  0
 83174  1  0  0  0  0
 84175  1  0  0  0  0
 85177  1  0  0  0  0
 85178  1  0  0  0  0
 85179  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154831567

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
15

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiQAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] (4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-10-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-10-[[(2R,3S,4R,5R)-4,5-dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,10<I>R</I>,12<I>a</I><I>S</I>,14<I>b</I><I>R</I>)-10-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-4,5-dihydroxy-3-[(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]oxyoxan-2-yl]oxy-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-4<I>a</I>-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-10-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] (4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-10-[(2R,3S,4R,5R)-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aR,6aS,6aR,6bS,8aS,10R,12aS,14bR)-10-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2R,3S,4R,5R,6S)-6-[[(2S,3S,4S,5R,6S)-3,4-dihydroxy-6-methylol-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(21-61)80-48(45(74)41(46)70)77-23-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-52-47(35(64)27(62)22-76-52)84-50-43(72)39(68)36(65)28(20-60)79-50/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26+,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+,52+,56+,57-,58-,59+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JYQWZASHCQTVLM-DMTSVMAZSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
1220.61898316

> <PUBCHEM_MOLECULAR_FORMULA>
C59H96O26

> <PUBCHEM_MOLECULAR_WEIGHT>
1221.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)[C@]45CC[C@]6(C(=CC[C@@H]7[C@@]6(CC[C@H]8[C@]7(CC[C@H](C8(C)C)O[C@@H]9[C@H]([C@@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
413

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1220.61898316

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
85

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
32

> <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>
42  1  6
57  1  5
64  10  5
66  12  6
74  13  6
68  14  5
70  15  6
72  16  5
75  19  5
59  2  5
76  20  6
78  21  5
80  21  5
81  24  6
82  25  6
84  26  5
27  41  6
28  86  5
29  44  6
30  47  5
31  87  5
36  92  6
40  54  6
58  5  6
67  5  6
65  69  5
60  7  5
71  73  6
77  79  6
62  8  5
83  85  6
63  9  6

$$$$
