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 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  0  0  0  0
 43104  1  0  0  0  0
 43105  1  0  0  0  0
 44 46  1  0  0  0  0
 44106  1  0  0  0  0
 44107  1  0  0  0  0
 45 49  1  0  0  0  0
 45108  1  0  0  0  0
 45109  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
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 47112  1  0  0  0  0
 48113  1  0  0  0  0
 48114  1  0  0  0  0
 48115  1  0  0  0  0
 49116  1  0  0  0  0
 49117  1  0  0  0  0
 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
 52123  1  0  0  0  0
 53 54  1  0  0  0  0
 53124  1  0  0  0  0
 54 56  1  0  0  0  0
 54125  1  0  0  0  0
 55 58  1  0  0  0  0
 55126  1  0  0  0  0
 56 59  1  0  0  0  0
 56127  1  0  0  0  0
 57 59  1  0  0  0  0
 57128  1  0  0  0  0
 57129  1  0  0  0  0
 58 60  1  0  0  0  0
 58130  1  0  0  0  0
 59131  1  0  0  0  0
 60 62  1  0  0  0  0
 60133  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  6  0  0  0
 61134  1  0  0  0  0
 62135  1  0  0  0  0
 63139  1  0  0  0  0
 63140  1  0  0  0  0
 64 65  1  0  0  0  0
 64143  1  0  0  0  0
 65 66  1  0  0  0  0
 65144  1  0  0  0  0
 66 68  1  0  0  0  0
 66145  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  1  0  0  0
 67146  1  0  0  0  0
 68147  1  0  0  0  0
 69149  1  0  0  0  0
 69150  1  0  0  0  0
 70 71  1  0  0  0  0
 70152  1  0  0  0  0
 71 72  1  0  0  0  0
 71153  1  0  0  0  0
 72 74  1  0  0  0  0
 72154  1  0  0  0  0
 73 74  1  0  0  0  0
 73 76  1  6  0  0  0
 73155  1  0  0  0  0
 74156  1  0  0  0  0
 75 77  1  0  0  0  0
 76158  1  0  0  0  0
 76159  1  0  0  0  0
 76160  1  0  0  0  0
 77162  1  0  0  0  0
 77163  1  0  0  0  0
 77164  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
163951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
22

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-6-(acetoxymethyl)-3,4-dihydroxy-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,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-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,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-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)-6-(acetyloxymethyl)-3,4-dihydroxy-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>)-6-(acetyloxymethyl)-3,4-dihydroxy-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>,10<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-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)-6-(acetyloxymethyl)-3,4-dihydroxy-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,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-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-(acetyloxymethyl)-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,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-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,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-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)-6-(acetoxymethyl)-3,4-dihydroxy-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/C55H88O22/c1-24-34(58)37(61)41(65)47(72-24)76-44-30(23-69-25(2)56)74-45(43(67)39(44)63)71-22-29-36(60)38(62)42(66)48(73-29)77-49(68)55-18-16-50(3,4)20-27(55)26-10-11-32-52(7)14-13-33(75-46-40(64)35(59)28(57)21-70-46)51(5,6)31(52)12-15-54(32,9)53(26,8)17-19-55/h10,24,27-48,57-67H,11-23H2,1-9H3/t24-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36+,37+,38-,39+,40+,41+,42+,43+,44+,45+,46-,47-,48-,52-,53+,54+,55-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SXLYHZXGNXAASM-VBSKCKADSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
1100.57672443

> <PUBCHEM_MOLECULAR_FORMULA>
C55H88O22

> <PUBCHEM_MOLECULAR_WEIGHT>
1101.3

> <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)O)C)(C)C)O)O)O)COC(=O)C)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)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
340

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1100.57672443

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
27

> <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
60  10  6
62  11  5
64  12  5
65  14  6
66  15  5
68  16  6
70  16  5
71  19  6
55  2  6
72  20  6
74  21  5
23  37  5
24  78  6
25  40  5
26  43  6
27  79  6
32  84  5
36  50  5
54  6  5
61  63  6
67  69  5
56  7  6
73  76  6
58  8  5
59  9  6

$$$$
