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 44103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45 47  1  0  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 46 50  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 47 50  1  0  0  0  0
 47 52  1  0  0  0  0
 47 53  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
 49115  1  0  0  0  0
 50116  1  0  0  0  0
 50117  1  0  0  0  0
 52118  1  0  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 53121  1  0  0  0  0
 53122  1  0  0  0  0
 53123  1  0  0  0  0
 54 55  1  0  0  0  0
 54124  1  0  0  0  0
 55 57  1  0  0  0  0
 55125  1  0  0  0  0
 56 60  1  0  0  0  0
 56126  1  0  0  0  0
 57 59  1  0  0  0  0
 57127  1  0  0  0  0
 58 59  1  0  0  0  0
 58 65  1  1  0  0  0
 58128  1  0  0  0  0
 59129  1  0  0  0  0
 60 61  1  0  0  0  0
 60130  1  0  0  0  0
 61 63  1  0  0  0  0
 61131  1  0  0  0  0
 62 63  1  0  0  0  0
 62 68  1  6  0  0  0
 62132  1  0  0  0  0
 63133  1  0  0  0  0
 64 67  1  0  0  0  0
 64134  1  0  0  0  0
 66 69  1  0  0  0  0
 66137  1  0  0  0  0
 67 70  1  0  0  0  0
 67138  1  0  0  0  0
 68139  1  0  0  0  0
 68140  1  0  0  0  0
 69 73  1  0  0  0  0
 69142  1  0  0  0  0
 70 72  1  0  0  0  0
 70143  1  0  0  0  0
 71 72  1  0  0  0  0
 71 76  1  6  0  0  0
 71145  1  0  0  0  0
 72147  1  0  0  0  0
 73 75  1  0  0  0  0
 73148  1  0  0  0  0
 74 75  1  0  0  0  0
 74 77  1  6  0  0  0
 74149  1  0  0  0  0
 75151  1  0  0  0  0
 76153  1  0  0  0  0
 76154  1  0  0  0  0
 77158  1  0  0  0  0
 77159  1  0  0  0  0
 77160  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102196533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
23

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAIAAAAgAAAACAFAAAgREBYAAQQiQAAFoAAPAAPK7PzPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[oxo-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]methyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-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>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,12<I>a</I><I>S</I>,14<I>a</I><I>R</I>,14<I>b</I><I>R</I>)-4,4,6<I>a</I>,6<I>b</I>,11,11,14<I>b</I>-heptamethyl-8<I>a</I>-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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-hydroxy-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(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]oxyoxane-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H86O23/c1-22-30(57)33(60)36(63)44(70-22)74-40-39(66)41(43(67)68)75-47(42(40)76-45-37(64)34(61)31(58)25(20-55)71-45)73-29-12-13-51(6)27(50(29,4)5)11-14-53(8)28(51)10-9-23-24-19-49(2,3)15-17-54(24,18-16-52(23,53)7)48(69)77-46-38(65)35(62)32(59)26(21-56)72-46/h9,22,24-42,44-47,55-66H,10-21H2,1-8H3,(H,67,68)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44-,45-,46-,47+,51-,52+,53+,54-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FYCOSNQJVPTNMC-BUCNMUNNSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
1102.55598899

> <PUBCHEM_MOLECULAR_FORMULA>
C54H86O23

> <PUBCHEM_MOLECULAR_WEIGHT>
1103.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C(=O)O)O)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]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C(=O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
371

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1102.55598899

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <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>
39  1  6
54  1  5
61  10  6
63  12  5
67  16  5
69  18  6
70  19  6
56  2  6
72  20  5
73  21  6
75  22  5
24  38  6
25  78  5
26  41  6
27  44  5
28  79  5
33  84  6
37  51  6
55  5  6
64  5  6
58  65  5
62  68  6
57  7  5
66  7  5
71  76  6
74  77  6
59  8  6
60  9  5

$$$$
