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 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 42  1  1  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 28 35  1  0  0  0  0
 28 43  1  1  0  0  0
 29 37  1  0  0  0  0
 29 87  1  0  0  0  0
 30 36  1  0  0  0  0
 30 38  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 88  1  0  0  0  0
 32 34  1  0  0  0  0
 32 89  1  0  0  0  0
 32 90  1  0  0  0  0
 33 40  1  0  0  0  0
 33 48  1  0  0  0  0
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 35 44  1  0  0  0  0
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 35 94  1  0  0  0  0
 36 39  1  0  0  0  0
 36 45  2  0  0  0  0
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 37 95  1  0  0  0  0
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 38 46  1  0  0  0  0
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 40100  1  0  0  0  0
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 42101  1  0  0  0  0
 42102  1  0  0  0  0
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 43104  1  0  0  0  0
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 46110  1  0  0  0  0
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 47112  1  0  0  0  0
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 50121  1  0  0  0  0
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 51123  1  0  0  0  0
 51124  1  0  0  0  0
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 54 56  2  0  0  0  0
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 56129  1  0  0  0  0
 57 59  1  0  0  0  0
 57130  1  0  0  0  0
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 61135  1  0  0  0  0
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 80168  1  0  0  0  0
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 83171  1  0  0  0  0
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 85174  1  0  0  0  0
 85175  1  0  0  0  0
 86176  1  0  0  0  0
 86177  1  0  0  0  0
 86178  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154812527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
26

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiQAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBIAAQAiQAAFgAAPAAPI6PyPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6aS,6bR,10S,12aR,14bS)-10-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-6a,6b,9,9,12a-pentamethyl-2-methylene-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>S</I>,6<I>b</I><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>)-4,5-dihydroxy-3-[(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]oxy-6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-pentamethyl-2-methylidene-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,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-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,6aS,6bR,10S,12aR,14bS)-6a,6b,9,9,12a-pentamethyl-2-methylidene-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)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,6aS,6bR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylene-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/C60H94O26/c1-24-12-17-60(55(75)86-53-46(73)42(69)39(66)31(81-53)22-78-50-47(74)43(70)48(32(82-50)23-76-27(4)61)84-51-44(71)40(67)36(63)25(2)79-51)19-18-58(8)28(29(60)20-24)10-11-34-57(7)15-14-35(56(5,6)33(57)13-16-59(34,58)9)83-54-49(38(65)30(62)21-77-54)85-52-45(72)41(68)37(64)26(3)80-52/h10,25-26,29-54,62-74H,1,11-23H2,2-9H3/t25-,26-,29-,30-,31+,32+,33?,34?,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,57-,58+,59+,60-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NPCYPPUNOYDHKT-DUZFEBTFSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
1230.60333310

> <PUBCHEM_MOLECULAR_FORMULA>
C60H94O26

> <PUBCHEM_MOLECULAR_WEIGHT>
1231.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(=C)CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)C)O)O)O)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@]45CCC(=C)C[C@H]4C6=CCC7[C@]8(CC[C@@H](C(C8CC[C@]7([C@@]6(CC5)C)C)(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)C)O)O)O)C)O)O)O)COC(=O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
399

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1230.60333310

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
86

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
30

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
40  1  5
55  1  6
63  11  6
66  12  5
67  13  5
73  14  5
69  15  5
71  16  6
74  18  6
75  19  5
58  2  6
77  20  6
79  20  5
80  23  6
81  24  6
83  25  5
27  42  5
28  43  5
29  37  3
30  47  6
31  34  3
39  99  5
41  52  5
57  5  5
64  5  6
65  68  6
59  7  6
70  72  5
76  78  5
61  8  6
82  85  6
62  9  5

$$$$
