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 45106  1  0  0  0  0
 45107  1  0  0  0  0
 46 49  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  0  0  0  0
 47108  1  0  0  0  0
 47109  1  0  0  0  0
 48110  1  0  0  0  0
 48111  1  0  0  0  0
 48112  1  0  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 51115  1  0  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 52118  1  0  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 53 54  1  0  0  0  0
 53121  1  0  0  0  0
 54 56  1  0  0  0  0
 54123  1  0  0  0  0
 55 58  1  0  0  0  0
 55124  1  0  0  0  0
 56 59  1  0  0  0  0
 56125  1  0  0  0  0
 57 59  1  0  0  0  0
 57126  1  0  0  0  0
 57127  1  0  0  0  0
 58 60  1  0  0  0  0
 58128  1  0  0  0  0
 59129  1  0  0  0  0
 60 62  1  0  0  0  0
 60131  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  6  0  0  0
 61132  1  0  0  0  0
 62133  1  0  0  0  0
 63137  1  0  0  0  0
 63138  1  0  0  0  0
 64 65  1  0  0  0  0
 64141  1  0  0  0  0
 65 66  1  0  0  0  0
 65142  1  0  0  0  0
 66 68  1  0  0  0  0
 66143  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  1  0  0  0
 67144  1  0  0  0  0
 68145  1  0  0  0  0
 69147  1  0  0  0  0
 69148  1  0  0  0  0
 70 71  1  0  0  0  0
 70150  1  0  0  0  0
 71 72  1  0  0  0  0
 71152  1  0  0  0  0
 72 74  1  0  0  0  0
 72153  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  6  0  0  0
 73154  1  0  0  0  0
 74155  1  0  0  0  0
 75157  1  0  0  0  0
 75158  1  0  0  0  0
 75159  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71586956

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-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,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-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>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</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>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>R</I>)-9-(hydroxymethyl)-2,2,6<I>a</I>,6<I>b</I>,9,12<I>a</I>-hexamethyl-10-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-3,4,5-trihydroxyoxan-2-yl]oxy-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)-6-[[(2R,3R,4R,5S,6R)-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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-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,4R,5S,6R)-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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-tris(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,14bR)-2,2,6a,6b,9,12a-hexamethyl-9-methylol-10-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-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/C53H86O22/c1-23-32(57)35(60)39(64)45(70-23)74-42-27(19-54)71-43(41(66)37(42)62)69-21-28-34(59)36(61)40(65)46(72-28)75-47(67)53-16-14-48(2,3)18-25(53)24-8-9-30-49(4)12-11-31(73-44-38(63)33(58)26(56)20-68-44)50(5,22-55)29(49)10-13-52(30,7)51(24,6)15-17-53/h8,23,25-46,54-66H,9-22H2,1-7H3/t23-,25+,26-,27+,28+,29+,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,49-,50-,51+,52+,53-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UEHILKCNLIKLEV-QPMMERAHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
1074.56107437

> <PUBCHEM_MOLECULAR_FORMULA>
C53H86O22

> <PUBCHEM_MOLECULAR_WEIGHT>
1075.2

> <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)CO)OC9C(C(C(CO9)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]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
354

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1074.56107437

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
75

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
28

> <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>
38  1  5
53  1  6
59  10  6
60  11  6
62  12  5
64  13  5
65  15  6
66  16  5
68  17  6
70  17  5
71  20  6
72  21  6
74  22  5
23  37  5
24  76  6
25  40  5
26  43  6
27  77  6
29  48  5
55  3  6
34  86  6
36  50  5
61  63  6
67  69  5
54  7  5
73  75  6
56  8  6
58  9  5

$$$$
