16129778
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
16129778

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
3570

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
46

>  <PUBCHEM_CACTVS_HBOND_DONOR>
25

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
31

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMGDAAAAAAABVAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACCAAkIAAAiAEGiMgdJzKGNRqieyOlwBUPuYfK7DzOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[oxo-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]phenyl]-oxomethoxy]-2-oxanyl]methoxy]methyl]phenyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[2,3-dihydroxy-5-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
[2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,3-bis(oxidanyl)-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-phenyl]carbonyloxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-tris(oxidanyl)benzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3-galloyloxy-4,5-dihydroxy-benzoyl)oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
LRBQNJMCXXYXIU-PPKXGCFTSA-N

>  <PUBCHEM_XLOGP3_AA>
6.2

>  <PUBCHEM_EXACT_MASS>
1700.172974

>  <PUBCHEM_MOLECULAR_FORMULA>
C76H52O46

>  <PUBCHEM_MOLECULAR_WEIGHT>
1701.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O

>  <PUBCHEM_CACTVS_TPSA>
778

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
1700.172974

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
122

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
100  109  8
101  108  8
102  111  8
103  110  8
104  117  8
105  116  8
106  114  8
107  114  8
108  115  8
109  115  8
110  118  8
111  118  8
112  121  8
113  120  8
116  119  8
117  119  8
120  122  8
121  122  8
47  2  5
48  3  6
49  4  6
51  5  5
50  52  5
57  63  8
57  65  8
58  64  8
58  66  8
59  67  8
59  68  8
61  69  8
61  70  8
62  77  8
62  78  8
63  71  8
64  72  8
65  73  8
66  74  8
67  75  8
68  76  8
69  81  8
70  82  8
71  79  8
72  80  8
73  79  8
74  80  8
75  83  8
76  83  8
77  85  8
78  86  8
81  84  8
82  84  8
85  87  8
86  87  8
92  98  8
92  99  8
93  100  8
93  101  8
95  102  8
95  103  8
96  104  8
96  105  8
97  112  8
97  113  8
98  107  8
99  106  8

$$$$
