145709260
  -OEChem-04232402342D

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M  END
> <PUBCHEM_COMPOUND_CID>
145709260

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
819

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGABVAAAGgAACAAADRSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNJyKGMRqCcCMlwBULuAfA4PwOoAABCAAYQABAAAIQADCAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-1-[(R)-ethoxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-(4-hydroxy-3-methoxy-phenyl)indane-4,6-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-1-[(R)-ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,3<I>S</I>)-2-(3,5-dihydroxyphenyl)-1-[(<I>R</I>)-ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1<I>H</I>-indene-4,6-diol

> <PUBCHEM_IUPAC_NAME>
(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-1-[(R)-ethoxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,3S)-2-[3,5-bis(oxidanyl)phenyl]-1-[(R)-ethoxy-(3-methoxy-4-oxidanyl-phenyl)methyl]-3-(3-methoxy-4-oxidanyl-phenyl)-2,3-dihydro-1H-indene-4,6-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,3S)-2-(3,5-dihydroxyphenyl)-1-[(R)-ethoxy-(4-hydroxy-3-methoxy-phenyl)methyl]-3-(4-hydroxy-3-methoxy-phenyl)indane-4,6-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H32O9/c1-4-41-32(17-6-8-24(37)27(12-17)40-3)31-22-14-21(35)15-25(38)30(22)28(16-5-7-23(36)26(11-16)39-2)29(31)18-9-19(33)13-20(34)10-18/h5-15,28-29,31-38H,4H2,1-3H3/t28-,29-,31-,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FBOBYSYFSCKMJM-PAOHXUTNSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
560.20463259

> <PUBCHEM_MOLECULAR_FORMULA>
C32H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
560.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(C1C(C(C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)OC)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCO[C@H]([C@H]1[C@@H]([C@H](C2=C1C=C(C=C2O)O)C3=CC(=C(C=C3)O)OC)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)OC

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.20463259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
15  1  5
10  16  5
11  43  5
12  17  6
13  14  8
13  18  8
14  19  8
16  21  8
16  22  8
17  25  8
17  26  8
18  23  8
19  24  8
20  27  8
20  28  8
21  31  8
22  30  8
23  24  8
25  32  8
26  33  8
27  36  8
28  37  8
30  34  8
31  34  8
32  35  8
33  35  8
36  39  8
37  39  8

$$$$
