10350652
  -OEChem-06252205292D

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 20  3  1  1  0  0  0
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 30  6  1  6  0  0  0
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 38  9  1  1  0  0  0
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 61 92  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10350652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
14

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGjAAASAACRVAAAGgAACAAADRSgmAIwDoAABgCAAiBCAAACCAAgIAAIiAAGiIgdNyKGMRqieCGlwBUPuAfA4PwOoAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,5R,6S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,5R,6S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,5<I>R</I>,6<I>S</I>,13<I>R</I>,21<I>R</I>)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2<I>R</I>,3<I>R</I>,4<I>R</I>)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2<I>H</I>-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.0<SUP>2,11</SUP>.0<SUP>3,8</SUP>.0<SUP>15,20</SUP>]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_NAME>
(1R,5R,6S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,5R,6S,13R,21R)-5,13-bis[3,4-bis(oxidanyl)phenyl]-16-[(2R,3R,4R)-2-[3,4-bis(oxidanyl)phenyl]-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,5R,6S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chroman-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]heneicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)60-41(16-2-5-21(48)25(52)8-16)39(58)37(33)34-28(55)13-29(56)35-38-36-32(62-45(44(38)59,63-43(34)35)17-3-6-22(49)26(53)9-17)14-23(50)19-12-30(57)40(61-42(19)36)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37+,38+,39+,40+,41+,44+,45+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SRWJAXVAWDYXPA-ACNGEOCHSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
864.19016430

> <PUBCHEM_MOLECULAR_FORMULA>
C45H36O18

> <PUBCHEM_MOLECULAR_WEIGHT>
864.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=C(C(=CC(=C45)O)O)C6C(C(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=C(C(=CC(=C45)O)O)[C@@H]6[C@H]([C@H](OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)C9=CC(=C(C=C9)O)O)O)O)C1=CC(=C(C=C1)O)O)O

> <PUBCHEM_CACTVS_TPSA>
320

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
864.19016430

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
19  64  5
21  29  6
22  25  8
22  28  8
23  24  8
23  32  8
24  27  8
25  36  8
26  66  6
27  35  8
28  31  8
29  42  8
29  44  8
20  3  5
31  40  8
32  41  8
34  43  8
34  46  8
35  41  8
36  40  8
37  45  6
39  47  6
42  48  8
43  50  8
44  49  8
45  54  8
45  55  8
46  52  8
47  56  8
47  57  8
48  51  8
49  51  8
50  53  8
52  53  8
54  58  8
55  60  8
56  59  8
57  61  8
58  62  8
59  63  8
30  6  6
60  62  8
61  63  8
38  9  5

$$$$
