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 28 37  1  0  0  0  0
 28 85  1  6  0  0  0
 29 31  1  0  0  0  0
 29 36  1  0  0  0  0
 29 44  1  1  0  0  0
 30 35  1  0  0  0  0
 30 39  1  0  0  0  0
 30 47  1  6  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 86  1  6  0  0  0
 32 34  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 41  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  1  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 38  1  0  0  0  0
 35 46  2  0  0  0  0
 36 45  1  0  0  0  0
 36 91  1  0  0  0  0
 36 92  1  0  0  0  0
 37 46  1  0  0  0  0
 37 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 40  1  0  0  0  0
 38 48  1  0  0  0  0
 38 95  1  1  0  0  0
 39 43  1  0  0  0  0
 39 96  1  0  0  0  0
 39 97  1  0  0  0  0
 40 43  1  0  0  0  0
 40 49  1  0  0  0  0
 40 54  1  1  0  0  0
 41 45  1  0  0  0  0
 41 98  1  0  0  0  0
 42 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 43102  1  0  0  0  0
 43103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 44106  1  0  0  0  0
 45107  1  0  0  0  0
 45108  1  0  0  0  0
 46109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 48 50  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 49 53  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 50 53  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 52121  1  0  0  0  0
 53122  1  0  0  0  0
 53123  1  0  0  0  0
 55124  1  0  0  0  0
 55125  1  0  0  0  0
 55126  1  0  0  0  0
 56127  1  0  0  0  0
 56128  1  0  0  0  0
 56129  1  0  0  0  0
 57 58  1  0  0  0  0
 57130  1  0  0  0  0
 58 60  1  0  0  0  0
 58132  1  0  0  0  0
 59 63  1  0  0  0  0
 59133  1  0  0  0  0
 60 62  1  0  0  0  0
 60134  1  0  0  0  0
 61 62  1  0  0  0  0
 61135  1  0  0  0  0
 61136  1  0  0  0  0
 62137  1  0  0  0  0
 63 64  1  0  0  0  0
 63138  1  0  0  0  0
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 66141  1  0  0  0  0
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 67142  1  0  0  0  0
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 68146  1  0  0  0  0
 69147  1  0  0  0  0
 69148  1  0  0  0  0
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 70150  1  0  0  0  0
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 72153  1  0  0  0  0
 73155  1  0  0  0  0
 73156  1  0  0  0  0
 73157  1  0  0  0  0
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 74158  1  0  0  0  0
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 76161  1  0  0  0  0
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 77162  1  0  0  0  0
 78 80  1  0  0  0  0
 78163  1  0  0  0  0
 79 80  1  0  0  0  0
 79 84  1  1  0  0  0
 79164  1  0  0  0  0
 80165  1  0  0  0  0
 81 83  1  0  0  0  0
 81166  1  0  0  0  0
 82 83  1  0  0  0  0
 82168  1  0  0  0  0
 82169  1  0  0  0  0
 83170  1  0  0  0  0
 84171  1  0  0  0  0
 84172  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100998349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
15

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiQAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(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] (4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>a</I><I>R</I>,9<I>R</I>,10<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-10-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,5-dihydroxy-6-methyl-4-[(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-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-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>
[(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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C58H94O26/c1-24-34(63)45(82-48-41(70)35(64)27(61)20-75-48)44(73)50(78-24)83-46-36(65)28(62)21-76-51(46)81-33-11-12-54(4)31(55(33,5)23-60)10-13-57(7)32(54)9-8-25-26-18-53(2,3)14-16-58(26,17-15-56(25,57)6)52(74)84-49-43(72)40(69)38(67)30(80-49)22-77-47-42(71)39(68)37(66)29(19-59)79-47/h8,24,26-51,59-73H,9-23H2,1-7H3/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-,54-,55-,56+,57+,58-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DQDTUCJCIHGIOL-XSGUKHGCSA-N

> <PUBCHEM_XLOGP3_AA>
-1.8

> <PUBCHEM_EXACT_MASS>
1206.60333310

> <PUBCHEM_MOLECULAR_FORMULA>
C58H94O26

> <PUBCHEM_MOLECULAR_WEIGHT>
1207.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)OC1C(C(C(CO1)O)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]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
413

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1206.60333310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
84

> <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>
41  1  5
57  1  6
63  10  6
64  11  5
66  13  6
74  14  5
68  15  5
70  16  5
75  16  6
72  17  6
76  20  6
77  21  5
78  22  5
80  23  6
81  24  6
83  25  5
27  42  5
28  85  6
29  44  5
59  3  5
30  47  6
31  86  6
33  52  5
38  95  5
40  54  5
58  6  5
67  6  6
65  69  5
71  73  5
79  84  5
60  8  6
62  9  6

$$$$
