102277186
  -OEChem-04232402482D

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    5.0890    3.1517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2458    1.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7159    3.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -4.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7439   -2.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2695    1.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
102277186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAaIAAAAwYMGDAAAAAGjBVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAABCAAYAABAAAIQADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,9R,10R,17R,18R,25S)-10,18,25-tris(4-hydroxyphenyl)-19-oxahexacyclo[15.6.1.12,9.03,8.011,16.020,24]pentacosa-1(24),3(8),4,6,11(16),12,14,20,22-nonaene-4,6,12,14,22-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,9R,10R,17R,18R,25S)-10,18,25-tris(4-hydroxyphenyl)-19-oxahexacyclo[15.6.1.12,9.03,8.011,16.020,24]pentacosa-1(24),3(8),4,6,11(16),12,14,20,22-nonaene-4,6,12,14,22-pentol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,9<I>R</I>,10<I>R</I>,17<I>R</I>,18<I>R</I>,25<I>S</I>)-10,18,25-tris(4-hydroxyphenyl)-19-oxahexacyclo[15.6.1.1<SUP>2,9</SUP>.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>.0<SUP>20,24</SUP>]pentacosa-1(24),3(8),4,6,11(16),12,14,20,22-nonaene-4,6,12,14,22-pentol

> <PUBCHEM_IUPAC_NAME>
(2S,9R,10R,17R,18R,25S)-10,18,25-tris(4-hydroxyphenyl)-19-oxahexacyclo[15.6.1.12,9.03,8.011,16.020,24]pentacosa-1(24),3(8),4,6,11(16),12,14,20,22-nonaene-4,6,12,14,22-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,9R,10R,17R,18R,25S)-10,18,25-tris(4-hydroxyphenyl)-19-oxahexacyclo[15.6.1.12,9.03,8.011,16.020,24]pentacosa-1(24),3(8),4,6,11(16),12,14,20,22-nonaene-4,6,12,14,22-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,9R,10R,17R,18R,25S)-10,18,25-tris(4-hydroxyphenyl)-19-oxahexacyclo[15.6.1.12,9.03,8.011,16.020,24]pentacosa-1(24),3(8),4,6,11(16),12,14,20,22-nonaene-4,6,12,14,22-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C42H32O9/c43-22-7-1-19(2-8-22)34-36-29(14-26(47)16-31(36)49)41-38-30(15-27(48)18-33(38)51-42(41)21-5-11-24(45)12-6-21)40-35(20-3-9-23(44)10-4-20)39(34)28-13-25(46)17-32(50)37(28)40/h1-18,34-35,39-50H/t34-,35+,39+,40-,41-,42+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NYJCVXUMBPZNJJ-MKFGTGJNSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
680.20463259

> <PUBCHEM_MOLECULAR_FORMULA>
C42H32O9

> <PUBCHEM_MOLECULAR_WEIGHT>
680.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=CC(=CC(=C56)C2C7=C3C=C(C=C7O)O)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[C@H]2[C@@H]3[C@@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=CC(=CC(=C56)[C@H]2C7=C3C=C(C=C7O)O)O)C8=CC=C(C=C8)O)C9=CC=C(C=C9)O)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
680.20463259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
10  52  5
11  20  6
12  54  5
13  23  5
14  15  8
14  26  8
15  24  8
16  18  8
16  27  8
17  56  5
18  25  8
19  21  8
19  28  8
20  30  8
20  31  8
21  29  8
22  35  5
23  37  8
23  38  8
24  33  8
25  34  8
26  32  8
27  36  8
28  39  8
29  40  8
30  41  8
31  42  8
32  33  8
34  36  8
35  43  8
35  44  8
37  46  8
38  47  8
39  40  8
41  45  8
42  45  8
43  49  8
44  50  8
46  48  8
47  48  8
49  51  8
50  51  8

$$$$
