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 76 19  1  1  0  0  0
 19171  1  0  0  0  0
 78 20  1  6  0  0  0
 80 20  1  1  0  0  0
 21 79  1  0  0  0  0
 21 84  1  0  0  0  0
 22 80  1  0  0  0  0
 22 83  1  0  0  0  0
 81 23  1  6  0  0  0
 23177  1  0  0  0  0
 82 24  1  6  0  0  0
 24184  1  0  0  0  0
 85 25  1  1  0  0  0
 25185  1  0  0  0  0
 26 84  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 32  1  0  0  0  0
 27 41  1  1  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 28 88  1  6  0  0  0
 29 31  1  0  0  0  0
 29 38  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 89  1  6  0  0  0
 32 34  1  0  0  0  0
 32 90  1  0  0  0  0
 32 91  1  0  0  0  0
 33 42  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 36  1  0  0  0  0
 35 45  2  0  0  0  0
 36 40  1  0  0  0  0
 36 48  1  0  0  0  0
 36 94  1  1  0  0  0
 37 45  1  0  0  0  0
 37 95  1  0  0  0  0
 37 96  1  0  0  0  0
 38 46  1  0  0  0  0
 38 97  1  0  0  0  0
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 39 43  1  0  0  0  0
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 39100  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
 41101  1  0  0  0  0
 41102  1  0  0  0  0
 41103  1  0  0  0  0
 42 46  1  0  0  0  0
 42104  1  0  0  0  0
 43105  1  0  0  0  0
 43106  1  0  0  0  0
 44107  1  0  0  0  0
 44108  1  0  0  0  0
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 45110  1  0  0  0  0
 46111  1  0  0  0  0
 46112  1  0  0  0  0
 47113  1  0  0  0  0
 47114  1  0  0  0  0
 47115  1  0  0  0  0
 48 50  1  0  0  0  0
 48116  1  0  0  0  0
 48117  1  0  0  0  0
 49 53  1  0  0  0  0
 49118  1  0  0  0  0
 49119  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
 51120  1  0  0  0  0
 51121  1  0  0  0  0
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 52123  1  0  0  0  0
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 55128  1  0  0  0  0
 55129  1  0  0  0  0
 55130  1  0  0  0  0
 56131  1  0  0  0  0
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 56133  1  0  0  0  0
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 58 60  1  0  0  0  0
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 60137  1  0  0  0  0
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 62140  1  0  0  0  0
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 63141  1  0  0  0  0
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 66144  1  0  0  0  0
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 67145  1  0  0  0  0
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 70153  1  0  0  0  0
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 80172  1  0  0  0  0
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 82 85  1  0  0  0  0
 82174  1  0  0  0  0
 83 85  1  0  0  0  0
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 84 87  1  0  0  0  0
 85176  1  0  0  0  0
 86178  1  0  0  0  0
 86179  1  0  0  0  0
 86180  1  0  0  0  0
 87181  1  0  0  0  0
 87182  1  0  0  0  0
 87183  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21626482

> <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,6aR,6aS,6bR,8aR,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-2,2,6a,6b,9,9,12a-heptamethyl-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)-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]-2,2,6a,6b,9,9,12a-heptamethyl-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>)-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-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-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)-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-2,2,6a,6b,9,9,12a-heptamethyl-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-[(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,6aR,6aS,6bR,8aR,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-2,2,6a,6b,9,9,12a-heptamethyl-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/C61H98O26/c1-25-36(64)40(68)44(72)51(80-25)85-48-32(24-77-27(3)62)83-50(47(75)43(48)71)79-23-31-39(67)42(70)46(74)53(82-31)87-55(76)61-19-17-56(4,5)21-29(61)28-11-12-34-58(8)15-14-35(57(6,7)33(58)13-16-60(34,10)59(28,9)18-20-61)84-54-49(38(66)30(63)22-78-54)86-52-45(73)41(69)37(65)26(2)81-52/h11,25-26,29-54,63-75H,12-24H2,1-10H3/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-,58-,59+,60+,61-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHHSFOQSESHVRS-WYRPNKAHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
1246.63463323

> <PUBCHEM_MOLECULAR_FORMULA>
C61H98O26

> <PUBCHEM_MOLECULAR_WEIGHT>
1247.4

> <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)OC1C(C(C(C(O1)C)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@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)COC(=O)C)O)O)O

> <PUBCHEM_CACTVS_TPSA>
399

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1246.63463323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
87

> <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>
42  1  5
57  1  6
64  10  6
66  12  5
74  13  5
68  14  5
70  15  5
72  16  6
75  18  6
76  19  5
59  2  6
78  20  6
80  20  5
81  23  6
82  24  6
85  25  5
27  41  5
28  88  6
29  44  5
30  47  6
31  89  6
36  94  5
40  54  5
58  5  5
67  5  6
65  69  6
60  7  6
71  73  5
77  79  5
62  8  6
83  86  6
63  9  5

$$$$
