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 47106  1  0  0  0  0
 47107  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 48 54  1  0  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 50110  1  0  0  0  0
 50111  1  0  0  0  0
 50112  1  0  0  0  0
 53113  1  0  0  0  0
 53114  1  0  0  0  0
 53115  1  0  0  0  0
 54116  1  0  0  0  0
 54117  1  0  0  0  0
 54118  1  0  0  0  0
 55 56  1  0  0  0  0
 55121  1  0  0  0  0
 56 58  1  0  0  0  0
 56123  1  0  0  0  0
 57 60  1  0  0  0  0
 57124  1  0  0  0  0
 58 61  1  0  0  0  0
 58125  1  0  0  0  0
 59 61  1  0  0  0  0
 59 64  1  1  0  0  0
 59126  1  0  0  0  0
 60 62  1  0  0  0  0
 60127  1  0  0  0  0
 61128  1  0  0  0  0
 62 65  1  0  0  0  0
 62130  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  1  1  0  0  0
 63131  1  0  0  0  0
 64132  1  0  0  0  0
 64133  1  0  0  0  0
 65134  1  0  0  0  0
 66137  1  0  0  0  0
 66138  1  0  0  0  0
 66139  1  0  0  0  0
 67 68  1  0  0  0  0
 67140  1  0  0  0  0
 68 69  1  0  0  0  0
 68144  1  0  0  0  0
 69 71  1  0  0  0  0
 69145  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  6  0  0  0
 70146  1  0  0  0  0
 71147  1  0  0  0  0
 72149  1  0  0  0  0
 72150  1  0  0  0  0
 72151  1  0  0  0  0
 73 74  1  0  0  0  0
 73153  1  0  0  0  0
 74 75  1  0  0  0  0
 74154  1  0  0  0  0
 75 77  1  0  0  0  0
 75155  1  0  0  0  0
 76 77  1  0  0  0  0
 76156  1  0  0  0  0
 76157  1  0  0  0  0
 77158  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
197711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiAAAAAADAAAAAGgAACAAADxSwgAMCCAAABgCIAiDSCAAAAAAgAAAACAEAAAgREBYAAQAiQAAF4AAPAAPK6PyPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[[(2S,3R,4S,5R,6R)-3-[[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[[(2S,3R,4S,5R)-3,4,5-trihydroxy-2-oxanyl]oxy]-2-oxanyl]oxy]-4,5-dihydroxy-6-methyl-2-oxanyl]oxy-oxomethyl]-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>R</I>,4<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>R</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>)-8<I>a</I>-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4-dihydroxy-6-methyl-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6<I>b</I>-(hydroxymethyl)-4,6<I>a</I>,11,11,14<I>b</I>-pentamethyl-3-[(2<I>R</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-1,2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicene-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C53H84O24/c1-21-30(58)34(62)40(75-43-38(66)35(63)39(22(2)72-43)74-42-36(64)31(59)26(57)19-70-42)45(71-21)77-47(69)52-13-12-48(3,4)16-24(52)23-8-9-28-49(5)17-25(56)41(76-44-37(65)33(61)32(60)27(18-54)73-44)51(7,46(67)68)29(49)10-11-50(28,6)53(23,20-55)15-14-52/h8,21-22,24-45,54-66H,9-20H2,1-7H3,(H,67,68)/t21-,22+,24+,25+,26-,27-,28-,29-,30+,31+,32-,33+,34+,35+,36-,37-,38-,39+,40-,41+,42+,43+,44+,45+,49-,50-,51+,52+,53+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KVWTUWYHUKDWNS-LHJNYBJOSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
1104.53525354

> <PUBCHEM_MOLECULAR_FORMULA>
C53H84O24

> <PUBCHEM_MOLECULAR_WEIGHT>
1105.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)(C)C)OC8C(C(C(C(O8)C)OC9C(C(C(CO9)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@@H]([C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2CC(CC3)(C)C)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
391

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1104.53525354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
77

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
29

> <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>
41  1  5
55  1  5
56  10  6
58  11  5
60  12  6
67  12  5
61  13  6
62  14  5
65  16  5
68  18  6
69  19  6
43  2  5
71  20  5
73  20  5
74  22  6
75  23  5
77  24  6
25  39  5
26  78  6
27  44  5
28  45  6
29  79  6
33  50  5
34  84  5
38  52  5
57  4  5
59  64  5
63  66  5
70  72  6

$$$$
