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 40 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
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 42 99  1  0  0  0  0
 43 46  1  0  0  0  0
 43 51  1  0  0  0  0
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 44 49  1  0  0  0  0
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 45100  1  0  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 47 50  1  0  0  0  0
 47105  1  0  0  0  0
 47106  1  0  0  0  0
 48107  1  0  0  0  0
 48108  1  0  0  0  0
 48109  1  0  0  0  0
 49 50  1  0  0  0  0
 49110  1  0  0  0  0
 50111  1  0  0  0  0
 50112  1  0  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 51115  1  0  0  0  0
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 53119  1  0  0  0  0
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 56125  1  0  0  0  0
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 57127  1  0  0  0  0
 58 60  1  0  0  0  0
 58128  1  0  0  0  0
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 70148  1  0  0  0  0
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 72 74  1  0  0  0  0
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 76154  1  0  0  0  0
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 78160  1  0  0  0  0
 78161  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3083453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
24

> <PUBCHEM_CACTVS_HBOND_DONOR>
15

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAASAAAAA0aNGiBIAAAEjAAAAAGgAACAAAD1SwgAMCCAAABgCAACBCAAAAAAAgAAAICAAAAAgRFAIAIQAiUAAFgAAPIAPA4PwPgAAAAAAAAADCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-yl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[10-[[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0<SUP>1,18</SUP>.0<SUP>4,17</SUP>.0<SUP>5,14</SUP>.0<SUP>8,13</SUP>]tetracos-15-en-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
2-[[10-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hydroxymethyl)-6-[[9-(hydroxymethyl)-10-[6-(hydroxymethyl)-4,5-bis[[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-3-oxidanyl-oxan-2-yl]oxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-yl]oxy]oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[10-[3-hydroxy-6-methylol-4,5-bis[(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy]tetrahydropyran-2-yl]oxy-4,5,9,13,20,20-hexamethyl-9-methylol-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-2-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C54H88O24/c1-48(2)13-14-53-22-70-54(29(53)15-48)12-8-28-49(3)10-9-30(50(4,21-59)27(49)7-11-51(28,5)52(54,6)16-31(53)76-44-38(66)35(63)32(60)23(17-55)71-44)75-47-41(69)43(78-46-40(68)37(65)34(62)25(19-57)73-46)42(26(20-58)74-47)77-45-39(67)36(64)33(61)24(18-56)72-45/h8,12,23-47,55-69H,7,9-11,13-22H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
COJWHUOMQBDPJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
1120.56655367

> <PUBCHEM_MOLECULAR_FORMULA>
C54H88O24

> <PUBCHEM_MOLECULAR_WEIGHT>
1121.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3OC7C(C(C(C(O7)CO)O)O)O)C)C)(C)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCC23COC4(C2C1)C=CC5C6(CCC(C(C6CCC5(C4(CC3OC7C(C(C(C(O7)CO)O)O)O)C)C)(C)CO)OC8C(C(C(C(O8)CO)OC9C(C(C(C(O9)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C

> <PUBCHEM_CACTVS_TPSA>
387

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1120.56655367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
78

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
31

> <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>
61  10  3
62  11  3
67  11  3
65  12  3
68  12  3
69  17  3
70  18  3
71  19  3
33  2  3
55  2  3
73  20  3
74  21  3
76  22  3
25  41  3
26  39  3
27  45  3
28  37  3
29  38  3
49  3  3
57  3  3
30  42  3
32  48  3
34  40  3
44  54  3
59  64  3
63  66  3
56  7  3
72  77  3
75  78  3
58  8  3
60  9  3

$$$$
