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 52 55  1  0  0  0  0
 52110  1  0  0  0  0
 53 54  1  0  0  0  0
 53 56  1  1  0  0  0
 53111  1  0  0  0  0
 54112  1  0  0  0  0
 55 58  1  0  0  0  0
 55113  1  0  0  0  0
 56114  1  0  0  0  0
 56115  1  0  0  0  0
 57 62  1  0  0  0  0
 57116  1  0  0  0  0
 58 60  1  0  0  0  0
 58117  1  0  0  0  0
 59 60  1  0  0  0  0
 59 63  1  1  0  0  0
 59118  1  0  0  0  0
 60120  1  0  0  0  0
 61 64  1  0  0  0  0
 61121  1  0  0  0  0
 62 65  1  0  0  0  0
 62122  1  0  0  0  0
 63125  1  0  0  0  0
 63126  1  0  0  0  0
 64 68  1  0  0  0  0
 64127  1  0  0  0  0
 65 67  1  0  0  0  0
 65128  1  0  0  0  0
 66 67  1  0  0  0  0
 66 72  1  6  0  0  0
 66129  1  0  0  0  0
 67130  1  0  0  0  0
 68 71  1  0  0  0  0
 68132  1  0  0  0  0
 69 73  1  0  0  0  0
 69133  1  0  0  0  0
 70 71  1  0  0  0  0
 70 74  1  1  0  0  0
 70134  1  0  0  0  0
 71136  1  0  0  0  0
 72137  1  0  0  0  0
 72138  1  0  0  0  0
 73 75  1  0  0  0  0
 73141  1  0  0  0  0
 74143  1  0  0  0  0
 74144  1  0  0  0  0
 75 77  1  0  0  0  0
 75147  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  1  0  0  0
 76148  1  0  0  0  0
 77150  1  0  0  0  0
 78154  1  0  0  0  0
 78155  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92023627

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
28

> <PUBCHEM_CACTVS_HBOND_DONOR>
17

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAYAAAAA0aNEiRgAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCIAgDSCAAAAAAgAAAAAAEAAAgRFBIAIQAiQAAFgAAHIAHI6PyPgAAAAAAAAADAAAYAACAAAYAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,5R,9S,10R,13S)-13-[[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,5-dihydroxy-6-(hydroxymethyl)-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] (1<I>R</I>,4<I>S</I>,5<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>)-13-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(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]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,5-bis(oxidanyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy]-5-oxidanyl-oxan-2-yl]oxy-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5R,6R)-5-hydroxy-6-methylol-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-5,9-dimethyl-14-methylene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid [(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methylol-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-37(67)38(29(59)22(15-54)72-44)74-41-34(64)31(61)26(56)19(12-51)69-41)25(49)6-10-50(18,17-49)78-45-40(76-43-36(66)33(63)28(58)21(14-53)71-43)39(30(60)23(16-55)73-45)75-42-35(65)32(62)27(57)20(13-52)70-42/h19-45,51-67H,1,4-17H2,2-3H3/t19-,20-,21-,22-,23-,24+,25+,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+,39+,40-,41+,42+,43+,44+,45+,47-,48-,49-,50+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BSVKOVOOJNJHBR-PBQKZBBNSA-N

> <PUBCHEM_XLOGP3_AA>
-4.4

> <PUBCHEM_EXACT_MASS>
1128.48361189

> <PUBCHEM_MOLECULAR_FORMULA>
C50H80O28

> <PUBCHEM_MOLECULAR_WEIGHT>
1129.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
453

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1128.48361189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
78

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
31

> <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>
34  1  6
49  1  5
58  12  5
69  12  5
60  14  6
62  15  5
64  17  6
65  18  6
67  19  5
52  2  5
68  21  5
71  22  6
73  24  6
75  26  5
77  27  6
29  35  6
30  79  5
31  43  6
32  80  5
39  46  5
50  5  6
57  5  6
53  56  5
59  63  5
51  6  5
61  6  5
66  72  6
70  74  5
76  78  5
54  8  6
55  9  6

$$$$
