15944801
  -OEChem-04192420442D

 67 71  0     1  0  0  0  0  0999 V2000
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    4.6912   -0.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9032    1.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1300   -1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8363   -1.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 23  1  0  0  0  0
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 23  5  1  1  0  0  0
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 22 23  1  0  0  0  0
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 39 40  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15944801

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4PgAAAAAAAAAAAAAAAAAAAAAAAAA0YMEAAAAAAAABUAAAGgAACAAADBSwmAMwDoAABgCIAiDSCAACAAAkIAAAiAEGiMgZNzKCNRqicQElwBUPuYfK7PzOoAABCAAYQABAAAIQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,21<I>S</I>,22<I>R</I>,23<I>R</I>)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0<SUP>4,9</SUP>.0<SUP>10,15</SUP>]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octakis(oxidanyl)-3,16-bis(oxidanylidene)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-diketo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13?,19-,22-,23-,27+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TUSDEZXZIZRFGC-NLRGORRRSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
634.08061385

> <PUBCHEM_MOLECULAR_FORMULA>
C27H22O18

> <PUBCHEM_MOLECULAR_WEIGHT>
634.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
311

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
634.08061385

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19  46  5
21  24  3
26  27  8
26  32  8
27  33  8
20  3  6
30  31  8
30  35  8
31  36  8
32  37  8
33  38  8
34  41  8
34  42  8
35  39  8
36  40  8
37  38  8
39  40  8
22  4  6
41  44  8
42  43  8
43  45  8
44  45  8
23  5  5

$$$$