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 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 34  1  0  0  0  0
 33 44  2  0  0  0  0
 34 37  1  0  0  0  0
 34 48  1  0  0  0  0
 34 89  1  1  0  0  0
 35 90  1  0  0  0  0
 35 91  1  0  0  0  0
 36 43  1  0  0  0  0
 36 52  1  0  0  0  0
 36 53  1  6  0  0  0
 37 41  1  0  0  0  0
 37 49  1  0  0  0  0
 37 54  1  1  0  0  0
 38 41  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 44  1  0  0  0  0
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 39 95  1  0  0  0  0
 40 46  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 42100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43 46  1  0  0  0  0
 43103  1  0  0  0  0
 44104  1  0  0  0  0
 45105  1  0  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 46108  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 51  1  0  0  0  0
 49115  1  0  0  0  0
 50 51  1  0  0  0  0
 50 55  1  0  0  0  0
 50 56  1  0  0  0  0
 51116  1  0  0  0  0
 52117  1  0  0  0  0
 52118  1  0  0  0  0
 53119  1  0  0  0  0
 53120  1  0  0  0  0
 53121  1  0  0  0  0
 54122  1  0  0  0  0
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 54124  1  0  0  0  0
 55125  1  0  0  0  0
 55126  1  0  0  0  0
 55127  1  0  0  0  0
 56128  1  0  0  0  0
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 56130  1  0  0  0  0
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 59135  1  0  0  0  0
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 60136  1  0  0  0  0
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 62138  1  0  0  0  0
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 64140  1  0  0  0  0
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 72152  1  0  0  0  0
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 78162  1  0  0  0  0
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 84172  1  0  0  0  0
 84173  1  0  0  0  0
 84174  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101603359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAIAAAAgAAAACAFAAAgREBYAAQQiQAAFoAAPAAPK7PxPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-triacetoxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[[(2S,3R,4S,5R)-3,4,5-triacetyloxy-2-oxanyl]oxy]-2-oxanyl]oxy]-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(3<I>S</I>,4<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,9<I>S</I>,10<I>R</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-9-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3,5-dihydroxy-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,11,14<I>b</I>-heptamethyl-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9-[(2S,3R,4S,5S)-3,5-bis(oxidanyl)-4-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-oxan-2-yl]oxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-10-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxane-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C58H90O26/c1-24(61)76-31-22-75-51(45(78-26(3)63)42(31)77-25(2)62)81-41-29(64)21-74-49(40(41)70)84-47-46(71)53(4,5)19-28-27-11-12-33-55(7)15-14-34(56(8,23-60)32(55)13-16-58(33,10)57(27,9)18-17-54(28,47)6)80-52-44(38(68)37(67)43(82-52)48(72)73)83-50-39(69)36(66)35(65)30(20-59)79-50/h11,28-47,49-52,59-60,64-71H,12-23H2,1-10H3,(H,72,73)/t28-,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47+,49-,50-,51-,52+,54+,55-,56+,57+,58+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONYGLIKHHLDSEF-IBLRKXDLSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
1202.57203297

> <PUBCHEM_MOLECULAR_FORMULA>
C58H90O26

> <PUBCHEM_MOLECULAR_WEIGHT>
1203.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)O[C@H]2[C@H](CO[C@H]([C@@H]2O)O[C@@H]3[C@@H](C(C[C@@H]4[C@]3(CC[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H]([C@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)C)(C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
392

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1202.57203297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
84

> <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>
43  1  5
57  1  5
62  10  6
70  10  6
64  11  6
66  12  6
69  17  6
71  18  5
72  19  5
49  2  5
58  2  6
74  20  5
75  21  6
77  22  5
27  42  5
28  85  6
29  45  5
51  3  5
30  47  6
31  86  6
34  89  5
36  53  6
37  54  5
63  68  5
59  7  6
67  7  5
73  78  5
60  8  5
61  9  5

$$$$
