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 47 52  1  0  0  0  0
 47 53  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 48111  1  0  0  0  0
 49112  1  0  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 50115  1  0  0  0  0
 50116  1  0  0  0  0
 52117  1  0  0  0  0
 52118  1  0  0  0  0
 52119  1  0  0  0  0
 53120  1  0  0  0  0
 53121  1  0  0  0  0
 53122  1  0  0  0  0
 54 55  1  0  0  0  0
 54123  1  0  0  0  0
 55 57  1  0  0  0  0
 55124  1  0  0  0  0
 56 60  1  0  0  0  0
 56125  1  0  0  0  0
 57 59  1  0  0  0  0
 57126  1  0  0  0  0
 58 59  1  0  0  0  0
 58 64  1  6  0  0  0
 58127  1  0  0  0  0
 59128  1  0  0  0  0
 60 61  1  0  0  0  0
 60129  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 65  1  1  0  0  0
 62132  1  0  0  0  0
 63133  1  0  0  0  0
 65136  1  0  0  0  0
 65137  1  0  0  0  0
 66 67  1  0  0  0  0
 66138  1  0  0  0  0
 67 68  1  0  0  0  0
 67142  1  0  0  0  0
 68 70  1  0  0  0  0
 68143  1  0  0  0  0
 69 70  1  0  0  0  0
 69145  1  0  0  0  0
 69146  1  0  0  0  0
 70147  1  0  0  0  0
 71 72  1  0  0  0  0
 71150  1  0  0  0  0
 72 73  1  0  0  0  0
 72151  1  0  0  0  0
 73 75  1  0  0  0  0
 73152  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  1  0  0  0
 74153  1  0  0  0  0
 75154  1  0  0  0  0
 76156  1  0  0  0  0
 76157  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154572707

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2140

> <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,4R,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-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S,4R,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-[[(2S,3R,4S,5R)-3,5-dihydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-4,5-dihydroxy-2-oxanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>,4<I>R</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-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,5-dihydroxy-4-[(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]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S,4R,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-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S,4R,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]-3-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S,4R,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-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H84O23/c1-48(2)14-16-53(47(68)76-45-36(63)33(60)31(58)26(20-55)71-45)17-15-51(6)22(23(53)18-48)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)72-46-37(64)34(61)40(41(75-46)42(66)67)74-43-38(65)39(24(56)21-69-43)73-44-35(62)32(59)30(57)25(19-54)70-44/h8,23-41,43-46,54-65H,9-21H2,1-7H3,(H,66,67)/t23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,43-,44-,45-,46+,50-,51+,52+,53-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DBUJWVDNMXCCKD-MVIACUKKSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
1088.54033892

> <PUBCHEM_MOLECULAR_FORMULA>
C53H84O23

> <PUBCHEM_MOLECULAR_WEIGHT>
1089.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
371

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1088.54033892

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
76

> <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>
39  1  6
54  1  6
61  10  5
63  11  6
67  16  6
68  17  5
71  17  5
70  18  6
56  2  5
72  20  6
73  21  5
75  22  6
24  38  6
25  77  5
26  41  6
27  44  5
28  78  5
33  83  6
37  51  6
58  64  6
55  6  5
62  65  5
57  7  6
74  76  5
59  8  5
66  8  5
60  9  6

$$$$
